Publications by Graeme Ackland

Understanding solid nitrogen through molecular dynamics simulations with a machine-learning potential DOI
Marcin Kirsz, Ciprian G. Pruteanu, Peter I. C. Cooke and Graeme J. Ackland, Physical Review B, 110, 18, p. 1-14 (2024)
Can the AMOEBA forcefield be used for high pressure simulations? The extreme case of methane and water DOI
Matthew Kerr, Graeme J. Ackland, Davide Marenduzzo, Giovanni B. Brandani and Ciprian G. Pruteanu, The Journal of Chemical Physics, 161, 5, p. 1-9 (2024)
Combining models to generate consensus medium-term projections of hospital admissions, occupancy and deaths relating to COVID-19 in England DOI
Harrison Manley, Thomas Bayley, Gabriel Danelian, Lucy Burton, Thomas Finnie, Andre Charlett, Nicholas A. Watkins, Paul Birrell, Daniela De Angelis, Graeme J. Ackland et al., Royal Society Open Science, 11, 5, p. 1-16 (2024)
Superconductivity and electron self-energy in tungsten-sulfur-hydride monolayer DOI
J Seeyangnok, M M UI Hassan, U Pinsook and GJ Ackland, 2D Materials, 11, 2, p. 1-14 (2024)
Experimental and computational study of the core-level crossing transition in iridium at high pressure DOI
C.V. Storm, Gavin Woolman, C.M. Lonsdale, J.D. McHardy, M. J. Duff, G. J. Ackland and M. I. McMahon, Physical review B, 109, 2, p. 1-10 (2024)
Isotopic Raman broadening due to Anderson localization of harmonic phonons in partially deuterated ice VII and VIII DOI
Mungo Frost, Andreas Hermann, Siegried H. Glenzer and Graeme J. Ackland, Physical Review Research, 5, 4, p. 1-6 (2023)
Competition between superconductivity and molecularization in the quantum nuclear behavior of lanthanum hydride DOI
S. van de Bund and G. J. Ackland, Physical Review B, 108, 18, p. 1-6 (2023)
A comparison of different Fourier transform procedures for analysis of diffraction data from noble gas fluids DOI
J. E. Proctor, C. G. Pruteanu, B. Moss, M. A. Kuzovnikov, G. J. Ackland, C. W. Monk and S. Anzellini, Journal of applied physics, 134, 11, p. 1-11 (2023)
H2 Chemical Bond in a High-Pressure Crystalline Environment DOI
Miriam Marqués, Miriam Peña-Alvarez, Miguel Martínez-Canales and Graeme J. Ackland, Journal of Physical Chemistry C, 127, 31, p. 15523-15532 (2023)
Enhancing the stability of ω phase in zirconium alloys via local interlayer twists DOI
Hongjiang Li, Long Zhao, Hongxiang Zong, Xiangdong Ding, Turab Lookman, Jun Sun and Graeme J. Ackland, Physical review B, 107, 18, p. 1-9 (2023)
The phase diagram of the next-neighbour Ising model of the face-centred cubic lattice DOI
Graeme J Ackland, European Physical Society Letters (EPL), 142, 4, p. 1-6 (2023)
Compression and information entropy of binary strings from the collision history of three hard balls DOI
M. Vedak and G.J. Ackland, Journal of Physics Communications, 7, 5, p. 1-10 (2023)
From Atoms to Colloids: Does the Frenkel Line Exist in Discontinuous Potentials? DOI
Ciprian G. Pruteanu, Marcus N. Bannerman, Marcin Kirsz, Leo Lue and Graeme J. Ackland, ACS Omega, 8, 13, p. 12144-12153 (2023)
Fitting the reproduction number from UK coronavirus case data and why it is close to 1 DOI
Graeme J. Ackland, James A. Ackland, Mario Antonioletti and David J. Wallace, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 380, 2233, p. 1-26 (2022)
Technical challenges of modelling real-life epidemics and examples of overcoming these DOI
J. Panovska-Griffiths, W. Waites and G. J. Ackland, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 380, 2233, p. 1-5 (2022)
The Royal Society RAMP modelling initiative DOI
G. J. Ackland, J. Panovska-Griffiths, W. Waites and M.E. Cates, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 380, 2233, p. 1-4 (2022)
Chemically Assisted Precompression of Hydrogen Molecules in Alkaline-Earth Tetrahydrides DOI
Miriam Pena Alvarez, Jack Binns, Miriam Marques, Mikhail Kuzovnikov, Philip Dalladay-Simpson, Chris J Pickard, Graeme J. Ackland, Eugene Gregoryanz and Ross T. Howie, The Journal of Physical Chemistry Letters, 13, 36, p. 8447-8454 (2022)
Krypton and the Fundamental Flaw of the Lennard-Jones Potential DOI
Ciprian G. Pruteanu, John S. Loveday, Graeme J. Ackland and John E. Proctor, Journal of Physical Chemistry Letters, 13, 35, p. 8284-8289 (2022)
Detectability of core level crossing and electronic topological transformations: the case of Osmium DOI
Gavin A. Woolman and Graeme J. Ackland, Physical Review B, 106, 8, p. 1-5 (2022)
Calculating the Raman Signal Beyond Perturbation Theory for a Diatomic Molecular Crystal DOI
Peter I. C. Cooke, Ioan B. Magdău and Graeme J. Ackland, Computational Materials Science, 210, p. 1-13 (2022)
Equation of state and strength of diamond in high pressure ramp loading DOI
Damian C. Swift, Olivier Heuze, Amy Lazicki, Sebastien Hamel, Lorin X. Benedict, Raymond F. Smith, James M. McNaney and Graeme J. Ackland, Physical Review B, 105, 1, p. 1-11 (2022)
Frenkel Line in Nitrogen Terminates at the Triple Point DOI
Ciprian G. Pruteanu, Marcin Kirsz and G. J. Ackland, The Journal of Physical Chemistry Letters, 12, 47, p. 11609-11615 (2021)
Anomalous thermophysical properties and electride transition in fcc potassium DOI
Long Zhao, Hongxiang Zong, Xiangdong Ding, Jun Sun and G. J. Ackland, Physical Review B, 104, 10, p. 1-8 (2021)
Two state model for critical points and the negative slope of the melting-curve DOI
Graeme J. Ackland, Hongxiang Zong, Victor Naden Robinson, Sandro Scandolo and Andreas Hermann, Physical Review B, 104, 5, p. 1-11 (2021)
High Pressure Hydrogen and the Potts Model on a Triangular Lattice DOI
Hossein Ehteshami and Graeme J Ackland, Journal of Physics: Condensed Matter, 33, 34, p. 1-7 (2021)
Pressure-Induced Synthesis and Properties of an H2S-H2Se-H-2 Molecular Alloy DOI
Miriam Pena-Alvarez, Huixin Hu, Miriam Marques, Peter I. C. Cooke, Mary-Ellen Donnelly, Jack Binns, Federico A. Gorelli, Eugene Gregoryanz, Philip Dalladay-Simpson, Graeme J. Ackland and Ross T. Howie, Journal of Physical Chemistry Letters, 12, 24, p. 5738-5743 (2021)
Isotope quantum effects in the metallization transition in liquid hydrogen DOI
Sebastiaan Van De Bund, Heather Wiebe and Graeme J Ackland, Physical Review Letters, 126, 22, p. 1-6 (2021)
Synthesis of Weaire–Phelan Barium Polyhydride DOI
Miriam Pena Alvarez, Jack Binns, Miguel Martinez-Canales, Bartomeu Monserrat, Graeme J Ackland, Philip Dalladay-Simpson, Ross T Howie, Chris J Pickard and Eugene Gregoryanz, The Journal of Physical Chemistry Letters, 12, 20, p. 4910-4916 (2021)
Free electron to electride transition in dense liquid potassium DOI
Hongxiang Zong, Victor Naden Robinson, Andreas Hermann, Long Zhao, Sandro Scandolo, Xiangdong Ding and Graeme J. Ackland, Nature Physics (2021)
Observation of Fundamental Mechanisms in Compression-Induced Phase Transformations Using Ultrafast X-ray Diffraction DOI
Michael R. Armstrong, Harry B. Radousky, Ryan A. Austin, Elissaios Stavrou, Hongxiang Zong, Graeme J. Ackland, Shaughnessy Brown, Jonathan C. Crowhurst, Arianna E. Gleason, Eduardo Granados et al., JOM Journal of the Minerals, Metals and Materials Society, p. 1-9 (2021)
Covid-19: Modelling the pandemic
Graeme J. Ackland, British Medical Journal (BMJ) (2020)
The effect of school closures on COVID mortality: old and new predictions DOI
W. K. M Rice, Ben Wynne, V. J. Martin and Graeme J. Ackland, British Medical Journal (BMJ), 371 (2020)
Understanding high pressure hydrogen with a hierarchical machine-learned potential DOI
Hongxiang Zong, Heather Wiebe and Graeme J. Ackland, Nature Communications, 11 (2020)
Phase diagram of the frustrated FCC antiferromagnet from effective-field theory DOI
Hossein Ehteshami and Graeme Ackland, Journal of Physics: Condensed Matter, 32, 38 (2020)
Quantitative rotational to librational transition in dense H2 and D2 DOI
Miriam Pena Alvarez, Veronika Afonina, Philip Dalladay-Simpson, Xiao-Di Liu, Ross T. Howie, Peter Cooke, Ioan B. Magdau, Graeme J. Ackland and Eugene Gregoryanz, The Journal of Physical Chemistry Letters, 11, 16, p. 6626-6631 (2020)
Phase behaviour of the quantum Lennard-Jones solid DOI
Heather Wiebe, Tom L. Underwood and Graeme J. Ackland, The Journal of Chemical Physics, 153, 7 (2020)
Raman signal from a hindered hydrogen rotor DOI
Peter I. C. Cooke, Ioan B. Magdǎu, Miriam Peña-Alvarez, Veronika Afonina, Philip Dalladay-Simpson, Xiao-Di Liu, Ross T. Howie, Eugene Gregoryanz and Graeme J. Ackland, Physical Review B, 102, 6 (2020)
Counterintuitive effects of isotopic doping on the phase diagram of H2-HD-D2 molecular alloy DOI
Xiao-Di Liu, Philip Dalladay-Simpson, Ross T. Howie, Hui Chao Zhang, Wan Xu, Jack Binns, Graeme J. Ackland, Ho-Kwang Mao and Eugene Gregoryanz, Proceedings of the National Academy of Sciences (PNAS), p. 13374-13378 (2020)
Localisation effects on the Vibron Shifts in Helium-Hydrogen Mixtures DOI
Sam B Ramsey, Miriam Pena-Alvarez and Graeme J Ackland, Physical review B, 101, 21 (2020)
Nucleation mechanism for hcp→bcc phase transformation in shock compressed Zr DOI
Hongxiang Zong, Xiangdong Ding and Graeme Ackland, Physical review B, 101, 14 (2020)
Structures of solid hydrogen at 300K DOI
Graeme J. Ackland and John S. Loveday, Physical review B, 101, 9 (2020)
Quadrupole Arrangements and the Ground State of Solid Hydrogen DOI
Sebastiaan van de Bund and Graeme J. Ackland, Physical review B, 101, 1 (2020)
Amorphous mediated commensurate-incommensurate phase transition in dense potassium
Long Zhao, Hongxiang Zong, Xiangdong Ding and Graeme Ackland, Physical review B (2019)
Thermodynamic anomalies and three distinct liquid-liquid transitions in warm dense liquid hydrogen DOI
Hua Y Geng, Q Wu, Miriam Marques and Graeme Ackland, Physical review B, 100, 13 (2019)
On the Chain-Melted Phase of Matter DOI
Victor Naden robinson, Hongxiang Zong, Graeme Ackland, Gavin Woolman and Andreas Hermann, Proceedings of the National Academy of Sciences (PNAS) (2019)
The Role of Trust in a Self-Organising Pharmaceutical Supply Chain Model with Variable Drug Quality and Imperfect Information DOI
Graeme Ackland, Edmund Chattoe-Brown, Heather Hamill, Kate R Hampshire, Simon Mariwah and Gerry Mshana, Journal of Artificial Societies and Social Simulation (2019)
hcp → ω phase transition mechanisms in shocked zirconium DOI
Hongxiang Zong, Yufei Luo, Xiangdong Ding, Turab Lookman and Graeme J. Ackland, Acta Materialia, 162, p. 126-135 (2019)
MIST: A Simple and Efficient Molecular Dynamics Abstraction Library for Integrator Development
Iain Bethune, Ralf Banisch, Elena Breitmoser, Antonia Collis, Gordon Gibb, Gianpaolo Gobbo, Charles Matthews, Graeme Ackland and Benedict Leimkuhler, Computer Physics Communications (2018)
Icosahedral (H2)13 supermolecule
Graeme Ackland and Miguel Martinez-Canales, Physical Review Materials, 2, 9 (2018)
Developing an interatomic potential for martensitic phase transformations in zirconium by machine learning DOI
Hongxiang Zong, Ghanshyam Pilania, Xiangdong Ding, Graeme J. Ackland and Turab Lookman, npj Computational Materials, 4, 1 (2018)
Structural and electronic properties of the alkali metal incommensurate phases DOI
Gavin Woolman, Victor Naden Robinson, Miriam Marqués, Ingo Loa, Graeme J. Ackland and Andreas Hermann, Physical Review Materials, 2, 5 (2018)
Formation of H2-rich iodine-hydrogen compounds at high pressure DOI1 DOI2
Jack Binns, Philip Dalladay-Simpson, Mengnan Wang, Graeme Ackland, Eugene Gregoryanz and Ross T. Howie, Physical Review B, 97, 2 (2018)
Influence of transition group elements on the stability of the delta- and eta-phase in nickelbase alloys DOI
Martin Baeker, Joachim Roesler, Tatiana Hentrich and Graeme Ackland, Modelling and simulation in materials science and engineering, 26, 1 (2017)
Stacking Characteristics of Close Packed Materials DOI
Christian H. Loach and Graeme J. Ackland, Physical Review Letters, 119, 20 (2017)
Charge density wave in hydrogen at high pressure DOI
Ioan B. Magdau and Graeme J. Ackland, Journal of Physics: Conference Series, 950 (2017)
No experimental Fermi surface measurements have been reported or made on low-temperature martensitic lithium DOI
Miguel Martinez-Canales, Ingo Loa and Graeme J. Ackland, Proceedings of the National Academy of Sciences (PNAS), 114, 42, p. E8809-E8809 (2017)
Hydrogenation induced carrier mobility polarity reversal in single layer AlN DOI
Graeme Ackland and Hongxiang Zong, physica status solidi (RRL) - Rapid Research Letters (2017)
When immiscible becomes miscible—Methane in water at high pressures DOI
Ciprian G. Pruteanu, Graeme J. Ackland, Wilson C. K. Poon and John S. Loveday, Science Advances, 3, 8 (2017)
The role of van der Waals and exchange interactions in high-pressure solid hydrogen DOI
Sam Azadi and Graeme J. Ackland, Physical Chemistry Chemical Physics, 19, 32, p. 21829-21839 (2017)
Quantum and isotope effects in lithium metal DOI
Graeme J. Ackland, Mihindra Dunuwille, Miguel Martinez-Canales, Ingo Loa, Rong Zhang, Stanislav Sinogeikin, Weizhao Cai and Shanti Deemyad, Science, 356, 6344, p. 1254-1259 (2017)
monteswitch DOI
T. L. Underwood and G. J. Ackland, Computer Physics Communications, 215, p. 204-222 (2017)
Origin of the abnormal diffusion of transition metal in rutile DOI
Graeme Ackland, Linggang Zhu, Qing-Miao Hu, Jian Zhou and Zhimei Sun, Physical review B, 95, 245201 (2017)
Infrared Peak Splitting from Phonon Localization in Solid Hydrogen DOI
Ioan B. Magdău and Graeme J. Ackland, Physical Review Letters, 118, 14 (2017)
Simple thermodynamic model for the hydrogen phase diagram DOI
Ioan B. Magdau, Miriam Marques, Balint Borgulya and Graeme J. Ackland, Physical Review B, 95, 9 (2017)
Development of an interatomic potential for the simulation of Defects, Plasticity and Phase Transformations in Titanium DOI
Mikhail I. Mendelev, Thomas Underwood and Graeme Ackland, The Journal of Chemical Physics, 145, 15 (2016)
Rapid Equilibration by algorithmic quenching the ringing mode in molecular dynamics DOI
Graeme Ackland, MRS Advances, p. 1-9 (2016)
Property trends in simple metals DOI
Alan Nichol and Graeme J. Ackland, Physical review B, 93, 18 (2016)
Lattice-switch Monte Carlo: the fcc-bcc problem DOI
T. L. Underwood and G. J. Ackland, Journal of Physics: Conference Series, 640, 1 (2015)
Theory of high pressure hydrogen, made simple DOI
Ioan B Magdau, Floris Balm and Graeme J Ackland, Journal of Physics: Conference Series, 950 (2015)
High temperature oxidation resistance in titanium-niobium alloys DOI
B. E. Tegner, L. Zhu, C. Siemers, K. Saksl and G. J. Ackland, Journal of alloys and compounds, 643, p. 100-105 (2015)
Transition metal solute interactions with point defects in fcc iron from first principles DOI
D. J. Hepburn, E. MacLeod and G. J. Ackland, Physical review B, 92, 1 (2015)
Bearing down on hydrogen DOI
Graeme J. Ackland, Science, 348, 6242, p. 1429-1430 (2015)
Appraisal of the realistic accuracy of molecular dynamics of high-pressure hydrogen DOI
Graeme Ackland and Ioan B. Magdau, Cogent Physics, 2 (2015)
Shear melting and high temperature embrittlement DOI
Con Healy, Sascha Koch, Carsten Siemers, Debashis Mukherji and Graeme J. Ackland, Physical Review Letters, 114, 16 (2015)
HOW DOES NIOBIUM IMPROVE THE OXIDATION RESISTANCE OF COMMERCIALLY PURE TITANIUM?
Graeme Ackland, Carsten Siemers, Bengt E. Tegner, K. Saksl, F. Brunke and M, Kohnke, Ti-2015 conference procedings (2015)
Phonon Localization by Mass Disorder in Dense Hydrogen-Deuterium Binary Alloy DOI
Ross T. Howie, Ioan B. Magdau, Alexander F. Goncharov, Graeme J. Ackland and Eugene Gregoryanz, Physical Review Letters, 113, 17 (2014)
Probing atomic environments in alloys by electron spectroscopy DOI
T. L. Underwood, G. J. Ackland and R. J. Cole, Physical review B, 90, 1 (2014)
Efficacious calculation of Raman spectra in high pressure hydrogen DOI
G. J. Ackland and I. B. Magdau, High Pressure Research, 34, 2, p. 198-204 (2014)
Molecular dynamics simulations of compression–tension asymmetry in plasticity of Fe nanopillars DOI
Con J. Healy and Graeme J. Ackland, Acta Materialia, 70, p. 105-112 (2014)
Mechanism for radiation damage resistance in yttrium oxide dispersion strengthened steels DOI
J. Brodrick, D. J. Hepburn and G. J. Ackland, Journal of Nuclear Materials, 445, 1-3, p. 291-297 (2014)
DEVELOPMENT OF OXIDATION RESISTANT TITANIUM ALLOYS BY NIOBIUM ADDITION
Graeme Ackland, Carsten Siemers, Bengt E. Tegner, K. Saksl, F. Brunke and M, Kohnke, Proceedings of Metallurgical Society of CIM ( MetSoc ) 2014 (2014)
High temperature Raman analysis of hydrogen phase IV from molecular dynamics DOI
I. B. Magdau and G. J. Ackland, 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, IOP Publishing (2014)
Trapping of interstitial defects: filling the gap between the experimental measurements and DFT calculations DOI
Linggang Zhu, Hao Wang, Qing-Miao Hu, Graeme J. Ackland and Rui Yang, Journal of Physics: Condensed Matter, 25, 43 (2013)
First-principles study of helium, carbon, and nitrogen in austenite, dilute austenitic iron alloys, and nickel DOI
D. J. Hepburn, D. Ferguson, S. Gardner and G. J. Ackland, Physical review B, 88, 2 (2013)
Identification of high-pressure phases III and IV in hydrogen: Simulating Raman spectra using molecular dynamics DOI
Ioan B. Magdau and Graeme J. Ackland, Physical review B, 87, 17 (2013)
Molecular dynamics and object kinetic Monte Carlo study of radiation-induced motion of voids and He bubbles in bcc iron DOI
G. J. Galloway and G. J. Ackland, Physical review B, 87, 10 (2013)
Phase transitions in europium at high pressures DOI
R. J. Husband, I. Loa, G. W. Stinton, G. J. Ackland and M. I. McMahon, High Pressure Research, 33, 1, p. 158-164 (2013)
Atomic-Scale Modeling of the Dynamics of Titanium Oxidation DOI
Linggang Zhu, Qing-Miao Hu, Rui Yang and Graeme J. Ackland, Journal of Physical Chemistry C, 116, 45, p. 24201-24205 (2012)
Polycrystalline iron under compression: Plasticity and phase transitions DOI
Nina Gunkelmann, Eduardo M. Bringa, Keonwook Kang, Graeme J. Ackland, Carlos J. Ruestes and Herbert M. Urbassek, Physical review B, 86, 14 (2012)
Mechanical properties: Overcoming old barriers DOI
G. J. Ackland, Nature Materials, 11, 10, p. 837-838 (2012)
Paramagnetic and glass transitions in sudoku DOI
A. Williams and G. J. Ackland, Physical Review E, 86, 3 (2012)
Europium-IV: An Incommensurately Modulated Crystal Structure in the Lanthanides DOI
R. Husband, I. Loa, G. Stinton, S. Evans, G. Ackland and M. Mcmahon, Physical Review Letters, 109, 9 (2012)
The Structure of Eu-III DOI
R J Husband, I Loa, G W Stinton, S R Evans, G J Ackland and M I Mcmahon, Journal of Physics: Conference Series, 377, 1 (2012)
Experimental and theoretical study of Ti-6Al-4V to 220 GPa DOI
S. G. MacLeod, B. E. Tegner, H. Cynn, W. J. Evans, J. E. Proctor, M. I. McMahon and G. J. Ackland, Physical review B, 85, 22 (2012)
Relative strength of phase stabilizers in titanium alloys DOI
Bengt E. Tegner, Linggang Zhu and Graeme J. Ackland, Physical review B, 85, 21 (2012)
Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles DOI
T. P. C. Klaver, D. J. Hepburn and G. J. Ackland, Physical review B, 85, 17 (2012)
Validating molecular dynamics with direct imaging of radiation damage debris DOI
P. D. Lane, G. J. Galloway, R. J. Cole, M. Caffio, R. Schaub and G. J. Ackland, Physical review B, 85, 9 (2012)
Boundaries between Ancient Cultures DOI
Morrel H. Cohen and Graeme J. Ackland, Advances in Complex Systems, 15, 1-2 (2012)
Binding of an oxide layer to a metal DOI
Linggang Zhu, Qing-Miao Hu, Rui Yang and Graeme J. Ackland, Journal of Physical Chemistry C, 116, 6, p. 4224-4233 (2012)
Pseudopotential errors in titanium DOI
Bengt E. Tegner and Graeme J. Ackland, Computational Materials Science, 52, 1, p. 26 (2012)
Lattice Dynamics of Dense Lithium DOI
F. A. Gorelli, S. F. Elatresh, C. L. Guillaume, M. Marques, G. J. Ackland, M. Santoro, S. A. Bonev and E. Gregoryanz, Physical Review Letters, 108, 5 (2012)
Interatomic potential development DOI
G.J. Ackland, Comprehensive Nuclear Materials, Elsevier Science, 1, p. 267-291 (2012)
Mass-radius Relationships for Exoplanets DOI
D. C. Swift, J. H. Eggert, D. G. Hicks, S. Hamel, K. Caspersen, E. Schwegler, G. W. Collins, N. Nettelmann and Graeme Ackland, Astrophysical Journal, 744, 1, p. - (2012)
Temperature dependence in interatomic potentials and an improved potential for Ti DOI
G. J. Ackland, IUPAP C20 CONFERENCE ON COMPUTATIONAL PHYSICS (CCP 2011), IOP Publishing (2012)
The MOLDY short-range molecular dynamics package DOI
Graeme J. Ackland, K. D'Mellow, S. L. Daraszewicz, D. J. Hepburn, M. Uhrin and K. Stratford, Computer Physics Communications, 182, 12, p. 2587-2604 (2011)
Twinning hierarchy, shape memory, and superelasticity demonstrated by molecular dynamics DOI
M. Zelazny, R. Richardson and Graeme Ackland, Physical review B, 84, 14, p. - (2011)
Molecular dynamics simulation study of microstructure evolution during cyclic martensitic transformations DOI
Oliver Kastner, Gunther Eggeler, Wolf Weiss and Graeme J. Ackland, Journal of the mechanics and physics of solids, 59, 9, p. 1888-1908 (2011)
Effects of local interaction and dispersal on the dynamics of size-structured populations DOI
Thomas Adams, Graeme Ackland, Glenn Marion and Colin Edwards, Ecological Modelling, 222, 8, p. 1414-1422 (2011)
Crystal Structures of Dense Lithium: A Metal-Semiconductor-Metal Transition DOI
M. Marques, Malcolm McMahon, E. Gregoryanz, M. Hanfland, C. L. Guillaume, C. J. Pickard, Graeme Ackland and Richard Nelmes, Physical Review Letters, 106, 9, p. - (2011)
Understanding plantation transformation using a size-structured spatial population model DOI
Thomas Adams, Graeme Ackland, Glenn Marion and Colin Edwards, Forest Ecology and Management, 261, 3, p. 799-809 (2011)
First principles calculations of defects in unstable crystals: Austenitic iron
G.J. Ackland, T.P.C. Klaver and D.J. Hepburn, p. 55-66 (2011)
Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project DOI
L. Malerba, Graeme Ackland, C. S. Becquart, G. Bonny, C. Domain, S. L. Dudarev, C. -C. Fu, D. Hepburn, M. C. Marinica, P. Olsson et al., Journal of Nuclear Materials, 406, 1, p. 718 (2010)
Income and poverty in a developing economy DOI
A. K. Chattopadhyay, Graeme Ackland and S. K. Mallick, European Physical Society Letters (EPL), 91, 5, p. - (2010)
ALUMINIUM Simple metal no more
Malcolm I. McMahon and Graeme J. Ackland, Nature Materials, 9, 8, p. 607-608 (2010)
Controlling Radiation Damage DOI
Graeme Ackland, Science, 327, 5973, p. 1587-1588 (2010)
Emergent patterns in space and time from daisyworld: a simple evolving coupled biosphere-climate model DOI
Graeme J. Ackland and A. Jamie Wood, Philosophical Transactions A: Mathematical, Physical and Engineering Sciences, 368, 1910, p. 161-179 (2010)
Interatomic forces for transition metals including magnetism
D. J. Hepburni, J. Wallenius and Graeme Ackland, TMS 2010 139TH ANNUAL MEETING & EXHIBITION - SUPPLEMENTAL PROCEEDINGS, VOL 2: MATERIALS CHARACTERIZATION, COMPUTATION AND MODELING AND ENERGY, MINERALS, METALS & MATERIALS SOC, p. 85-92 (2010)
Potassium under Pressure: A Pseudobinary Ionic Compound DOI
M. Marques, Graeme Ackland, L. F. Lundegaard, G. Stinton, Richard Nelmes, Malcolm McMahon and J. Contreras-Garcia, Physical Review Letters, 103, 11, p. - (2009)
Boom and bust in continuous time evolving economic model DOI
Graeme Ackland and Lawrence Mitchell, The European Physical Journal B, 70, 4, p. 567-573 (2009)
Observation of the oP8 crystal structure in potassium at high pressure DOI
L. F. Lundegaard, Miriam Marques, G. Stinton, Graeme Ackland, Richard Nelmes and Malcolm McMahon, Physical review B, 80, 2, p. - (2009)
Ordered sigma-type phase in the Ising model of Fe-Cr stainless steel DOI
Graeme Ackland, Physical review B, 79, 9, p. - (2009)
LOAD-INDUCED MARTENSITIC TRANSFORMATIONS IN PSEUDO-ELASTIC LENNARD-JONES CRYSTALS
Oliver Kastner and Graeme J. Ackland, SMASIS2008: PROCEEDINGS OF THE ASME CONFERENCE ON SMART MATERIALS, ADAPTIVE STRUCTURES AND INTELLIGENT SYSTEMS - 2008, VOL 1, American Society for Mechanical Engineers, p. 307-314 (2009)
Martensitic transformations in 2D Lennard-Jones crystals
O. Kastner and G.J. Ackland, p. 399-403 (2009)
Mesoscale kinetics produces martensitic microstructure DOI
Oliver Kastner and Graeme J. Ackland, Journal of the mechanics and physics of solids, 57, 1, p. 109-121 (2009)
Nature and stability of ice X DOI
M. Marques, Graeme Ackland and John Loveday, High Pressure Research, 29, 2, p. 208-211 (2009)
Rescaled potentials for transition metal solutes in -iron DOI
D. J. Hepburn, Graeme Ackland and P. Olsson, Philosophical magazine, 89, 34-36, p. 3393-3411 (2009)
Twenty five years of Finnis-Sinclair potentials DOI
G. Ackland, Adrian Sutton and Vasek Vitek, Philosophical magazine, 89, 34-36, p. 3111-3116 (2009)
Metallic-covalent interatomic potential for carbon in iron DOI
Derek J. Hepburn and Graeme J. Ackland, Physical review B, 78, 16, p. - (2008)
Origin of incommensurate modulations in the high-pressure phosphorus IV phase DOI
M. Marques, Graeme Ackland, L. F. Lundegaard, S. Falconi, C. Hejny, Malcolm McMahon, J. Contreras-Garcia and M. Hanfland, Physical review B, 78, 5, p. - (2008)
Molecular dynamics simulations of the martensitic phase transition process DOI
Graeme J. Ackland, Andrew. P. Jones and R. Noble-Eddy, Materials Science and Engineering: A, 481, p. 11-17 (2008)
Phase transitions of copper precipitates in Fe-Cu alloys DOI
J.J. Blackstock and G.J. Ackland, Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties, 81, 9, p. 2127-2148 (2008)
The phonon spectrum of phase-I ammonia: Reassignment of lattice mode symmetries from combined molecular and lattice dynamics calculations DOI
Anthony M. Reilly, Derek S. Middlemiss, M. Murshed Siddick, Derek A. Wann, Graeme J. Ackland, Chick C. Wilson, David W. H. Rankin and Carole A. Morrison, The Journal of Physical Chemistry A, 112, 6, p. 1322-1329 (2008)
Daisyworld: A review DOI
Andrew J. Wood, Graeme J. Ackland, James G. Dyke, Hywel T. P. Williams and Timothy M. Lenton, Reviews of Geophysics, 46, 1, p. - (2008)
Lattice-switch Monte Carlo simulation for binary hard-sphere crystals DOI
A. N. Jackson and Graeme Ackland, Physical Review E, 76, 6, p. - (2007)
Simulation of the interaction between Fe impurities and point defects in V DOI
Mikhail I. Mendelev, Seungwu Han, Won-Joon Son, Graeme J. Ackland and David J. Srolovitz, Physical review B, 76, 21, p. - (2007)
Equation of state of solid nickel aluminide DOI
Damian C. Swift, Dennis L. Paisley, Kenneth J. McClellan and Graeme J. Ackland, Physical review B, 76, 13, p. - (2007)
Strategy bifurcation and spatial inhomogeneity in a simple model of competing sellers DOI
Graeme Ackland and Lawrence Mitchell, European Physical Society Letters (EPL), 79, 4, p. - (2007)
Evolving the selfish herd: emergence of distinct aggregating strategies in an individual-based model DOI
Andrew J. Wood and Graeme J. Ackland, Proceedings of the Royal Society B-Biological Sciences, 274, 1618, p. 1637-1642 (2007)
Cultural hitchhiking on the wave of advance of beneficial technologies DOI
Graeme J. Ackland, Markus Signitzer, Kevin Stratford and Morrel H. Cohen, Proceedings of the National Academy of Sciences (PNAS), 104, 21, p. 8714-8719 (2007)
Development of an interatomic potential for the simulation of phase transformations in zirconium DOI
M. I. Mendelev and Graeme Ackland, Philosophical Magazine Letters, 87, 5, p. 349-359 (2007)
Mutation of albedo and growth response produces oscillations in a spatial Daisyworld DOI
A. J. Wood, Graeme Ackland and T. M. Lenton, Journal of Theoretical Biology, 242, 1, p. 188-198 (2006)
Constrained dynamics and extraction of normal modes from ab initio molecular dynamics: Application to ammonia DOI
M. M. Siddick, Graeme Ackland and C. A. Morrison, The Journal of Chemical Physics, 125, 6 (2006)
Magnetically induced immiscibility in the ising model of FeCr stainless steel DOI
Graeme Ackland, Physical Review Letters, 97, 1, p. - (2006)
Two-band second moment model for transition metals and alloys DOI
Graeme Ackland, Journal of Nuclear Materials, 351, 1-3, p. 20-27 (2006)
Ab initio simulations in liquid caesium at high pressure and temperature DOI
S Falconi and Graeme Ackland, Physical review B, 73, 18, p. - (2006)
Applications of local crystal structure measures in experiment and simulation DOI
A P Jones and Graeme Ackland, Physical review B, 73, 5, p. - (2006)
Structure of an amphiphilic lattice gas, and its relationship to microclustering of methanol in water DOI
J A Guerin and Graeme Ackland, Physical Review E, 73, 2, p. - (2006)
Microscopic model of diffusion limited aggregation and electrodeposition in the presence of leveling molecules DOI
E S Tweedie and Graeme Ackland, Physical Review E, 73, 1, p. - (2006)
Thermodynamically complete equations of state for nickel-titanium alloy DOI
D C Swift, J G Niemczura, D L Paisley, R P Johnson, A Hauer, R E Hackenberg, J Cooley, D Thoma and Graeme Ackland, Journal of applied physics, 98, 9, p. - (2005)
Total energy calculation for high pressure selenium: the origin of incommensurate modulations in SeIV and the instability of proposed SeII DOI
H Fox and Graeme Ackland, Journal of Physics: Condensed Matter, 17, 12, p. 1851-1859 (2005)
Atomistic modelling of the shape memory effect
Graeme Ackland, Solid-Solid Phase Transformations in Inorganic Material 2005, Vol 2, MINERALS, METALS & MATERIALS SOC, p. 153-164 (2005)
Effect of Fe segregation on the migration of a non-symmetric Sigma 5 tilt grain boundary in Al DOI
M I Mendelev, D J Srolovitz, Graeme Ackland and S Han, Journal of Biomedical Materials Research Part A, 20, 1, p. 208-218 (2005)
Fermi surface effects in solid-solid phase transitions in simple metals under pressure
Graeme Ackland, Solid-Solid Phase Transformations in Inorganic Material 2005, Vol 2, MINERALS, METALS & MATERIALS SOC, p. 657-662 (2005)
Simulation of martensitic microstructure
G.J. Ackland, Journal of Materials Science, 40, 12, p. 3205-3208 (2005)
Stability of CrSi 2 grown from the melt
G.J. Ackland, Physical review B, 71, 1 (2005)
Stability of CrSi2 grown from the melt DOI
Graeme Ackland, Physical review B, 71, 1, p. - (2005)
Total energy calculation for high pressure selenium: The origin of incommensurate modulations in Se IV and the instability of proposed Se II
G.J. Ackland and H. Fox, Journal of Physics: Condensed Matter, 17, 12, p. 1851-1859 (2005)
Origin of the complex crystal structures of elements at intermediate pressure DOI
I R Macleod and Graeme Ackland, New Journal of Physics, 6, p. - (2004)
Stabilization of large generalized Lotka-Volterra foodwebs by evolutionary feedback DOI
I D Gallagher and Graeme Ackland, Physical Review Letters, 93, 15, p. - (2004)
Performance of an ab initio equation of state for magnesium oxide DOI
S N Luo, D C Swift, R N Mulford, N D Drummond and Graeme Ackland, Journal of Physics: Condensed Matter, 16, 30, p. 5435-5442 (2004)
Strongly non-Arrhenius self-interstitial diffusion in vanadium DOI
L A Zepeda-Ruiz, J Rottler, S W Han, Graeme Ackland, R Car and D J Srolovitz, Physical review B, 70, 6, p. - (2004)
Development of an interatomic potential for phosphorus impurities in alpha-iron DOI
M I Mendelev, D J Srolovitz, S Han, A V Barashev and Graeme Ackland, Journal of Physics: Condensed Matter, 16, 27, p. S2629-S2642 (2004)
Maximization principles and daisyworld DOI
Graeme Ackland, Journal of Theoretical Biology, 227, 1, p. 121-128 (2004)
Ab initio model of porous periclase
N D Drummond, D C Swift and Graeme Ackland, SHOCK COMPRESSION OF CONDENSED MATTER - 2003, PTS 1 AND 2, PROCEEDINGS, American Institute of Physics, p. 1436-1439 (2004)
Development of an interatomic potential for phosphorus impurities in α-iron
G.J. Ackland, M.I. Mendelev, D.J. Srolovitz, S. Han and A.V. Barashev, Journal of Physics: Condensed Matter, 16, 27, p. S2629-S2642 (2004)
Development of new interatomic potentials appropriate for crystalline and liquid iron DOI
M I Mendelev, S Han, D J Srolovitz, Graeme Ackland, D Y Sun and M Asta, Philosophical magazine, 83, 35, p. 3977-3994 (2003)
First-principles thermodynamics of transition metals: W, NiAl, and PdTi DOI
X Y Huang, K M Rabe and Graeme Ackland, Physical review B, 68, 21, p. - (2003)
Quantum mechanical predictions of nonscalar equations of state and nonmonotonic elastic stress-strain relations DOI
D C Swift and Graeme Ackland, Applied Physics Letters, 83, 6, p. 1151-1153 (2003)
Maximisation Principles and Daisyworld
G. J. Ackland, Journal of Theoretical Biology, 227, 121 (2003)
Catastrophic desert formation in Daisyworld DOI
M A Clark, T M Lenton and Graeme Ackland, Journal of Theoretical Biology, 223, 1, p. 39-44 (2003)
Crystal structures and shape-memory behaviour of NiTi DOI
X Y Huang, Graeme Ackland and K M Rabe, Nature Materials, 2, 5, p. 307-311 (2003)
Two-band second moment model and an interatomic potential for caesium DOI
Graeme Ackland and S K Reed, Physical review B, 67, 17, p. - (2003)
Interatomic potential for vanadium suitable for radiation damage simulations DOI
S W Han, L A Zepeda-Ruiz, Graeme Ackland, R Car and D J Srolovitz, Journal of applied physics, 93, 6, p. 3328-3335 (2003)
First-principles study of the structural energetics of PdTi and PtTi DOI
X Y Huang, K M Rabe and Graeme J Ackland, Physical review B, 67, 2, p. - (2003)
Self-interstitials in V and Mo DOI
S Han, L A Zepeda-Ruiz, R Car, D J Srolovitz and Graeme Ackland, Physical review B, 66, 22, p. - (2002)
Devil's staircase in kinetically limited growth DOI
GJ Ackland, Physical Review E, 66, 4 (2002)
High pressure instrumentation DOI
DJ Dunstan, NWA Van Uden and GJ Ackland, High Pressure Research, 22, 3-4, p. 773-778 (2002)
Calculation of free energies from ab initio calculation
GJ Ackland, Journal of Physics: Condensed Matter, 14, 11, p. 2975-3000 (2002)
Lattice-switch Monte Carlo method DOI
AN Jackson, AD Bruce and GJ Ackland, Physical Review E, 65, 3 (2002)
Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials DOI
N.D. Drummond and G.J. Ackland, Physical review B, 65 (2002)
How do martensitic twin boundaries move? DOI
U Pinsook and Graeme Ackland, MODELING AND NUMERICAL SIMULATION OF MATERIALS BEHAVIOR AND EVOLUTION, Materials Research Society, p. 155-160 (2002)
Lattice-switch Monte Carlo method: Application to soft potentials
A.N. Jackson, A.D. Bruce and G.J. Ackland, Physical Review E, 65, 3, p. 036710/1-036710/12 (2002)
Thermodynamic properties from static-lattice calculations with soft modes
N D Drummond and Graeme Ackland, PEROVSKITE MATERIALS, Materials Research Society, p. 131-136 (2002)
Pack formation in cycling and orienteering DOI
Graeme Ackland, Nature, 413, 1, p. 127 (2001)
Ab initio molecular dynamics of liquid carbon disulphide
G.J. Ackland and S.J. Clark, Molecular Physics, 99, 10, p. 855-863 (2001)
First-principles equations of state for simulations of shock waves in silicon
D.C. Swift, G.J. Ackland, A. Hauer and G.A. Kyrala, Physical review B, 64, 21, p. 2141071-21410714 (2001)
High-pressure phases of group IV and III-V semiconductors DOI
G.J. Ackland, Reports on Progress in Physics, 64, 4, p. 483-516 (2001)
Interaction between metallic p orbitals and the π orbitals of organic molecules: The binding between ethylene and aluminum
E.M. King, S.J. Clark, C.F. Verdozzi and G.J. Ackland, Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 105, 3, p. 641-645 (2001)
Theory of High Pressure Phases of Group-IV and III–V Semiconductors DOI
G.J. Ackland, physica status solidi (b) – basic solid state physics, 223, 2, p. 361-368 (2001)
Two disordered phases of the β-Tin structure in binary semiconductors
G.J. Ackland, Physical Review Letters, 86, 23, p. 5301-5304 (2001)
Local size segregation in polydisperse hard sphere fluids DOI
I Pagonabarraga, M E Cates and G J Ackland, Physical Review Letters, 84, 5, p. 911-914 (2000)
Atomistic simulation of shear in a martensitic twinned microstructure
U. Pinsook and G.J. Ackland, Physical review B, 62, 9, p. 5427-5434 (2000)
Computational analysis of the high-pressure structures of InSb
A.A. Kelsey and G.J. Ackland, Journal of Physics: Condensed Matter, 12, 32, p. 7161-7173 (2000)
How Efficiently Do Three Pointlike Particles Sample Phase Space?
S.G. Cox and G.J. Ackland, Physical Review Letters, 84, 11, p. 2362-2365 (2000)
Lattice-switch Monte Carlo method
A.D. Bruce, A.N. Jackson, G.J. Ackland and N.B. Wilding, Physical Review E, 61, 1, p. 906-919 (2000)
Short-time reorientational processes in molecular fluids
S.J. Clark, P.R.L. Markwick, G.J. Ackland and J. Crain, European Physical Society Letters (EPL), 49, 1, p. 34-40 (2000)
Theoretical and computational study of high-pressure structures in barium
S.K. Reed and G.J. Ackland, Physical Review Letters, 84, 24, p. 5580-5583 (2000)
Twinning deformation in martensite microstructure
G.J. Ackland and U. Pinsook, p. 417-422 (2000)
A first principles and mean field investigation of the conformational properties of 5CB
CJ Adam, A Ferrarini, MR Wilson, GJ Ackland and J Crain, Molecular Physics, 97, 4, p. 541-550 (1999)
Calculation of anomalous phonons and the hcp-bcc phase transition in zirconium
U. Pinsook and G.J. Ackland, Physical review B, 59, 21, p. 13642-13649 (1999)
Simulation of microscopic strain in semiconducting heterojunctions
A. Kelsey and G.J. Ackland, Modelling and simulation in materials science and engineering, 7, 3, p. 311-320 (1999)
Structural phase transitions in calcium
PK Ahulwalia, SJ Clerk and GJ Ackland, SOLID STATE PHYSICS, VOL 41, 1998, UNIVERSITIES PRESS INDIA LTD, p. 147-148 (1999)
Compression mechanisms in quasimolecular XI3 (X = As, Sb, Bi) solids DOI
H C Hsueh, R K Chen, H Vass, S J Clark, Graeme Ackland, Wilson Poon and J Crain, Physical review B, 58, 22, p. 14812-14822 (1998)
Simulation of martensitic microstructural evolution in zirconium
U. Pinsook and G.J. Ackland, Physical review B, 58, 17, p. 11252-11257 (1998)
Structure of crystalline methanol at high pressure
DR Allan, SJ Clark, MJP Brugmans, GJ Ackland and WL Vos, Physical review B, 58, 18, p. R11809-R11812 (1998)
Embrittlement and the bistable crystal structure of zirconium hydride - Ackland replies DOI
GJ Ackland, Physical Review Letters, 81, 15, p. 3301-3301 (1998)
Dynamic overshoot in alpha-iron by atomistic simulations
A Machova and GJ Ackland, Modelling and simulation in materials science and engineering, 6, 5, p. 521-542 (1998)
Transferability of first principles derived torsional potentials for mesogenic molecules and fragments
C.J. Adam, S.J. Clark, M.R. Wilson, G.J. Ackland and J. Crain, Molecular Physics, 93, 6, p. 947-954 (1998)
Embrittlement and the bistable crystal structure of zirconium hydride DOI
GJ Ackland, Physical Review Letters, 80, 10, p. 2233-2236 (1998)
High-pressure semiconductor-semimetal transition in TiS2
D.R. Allan, A.A. Kelsey, S.J. Clark, R.J. Angel and G.J. Ackland, Physical review B, 57, 9, p. 5106-5110 (1998)
Stability and electronic structure of the cinnabar phase in GaAs
A.A. Kelsey, G.J. Ackland and S.J. Clark, Physical review B, 57, 4, p. R2029-R2032 (1998)
Ab initio molecular polarisabilities of liquid crystals: Application to DOBAMBC and 5CB
S.J. Clark, G.J. Ackland and J. Crain, European Physical Society Letters (EPL), 44, 5, p. 578-584 (1998)
Dynamic overshoot in α-iron by atomistic simulations
A. Machová and G.J. Ackland, Modelling and simulation in materials science and engineering, 6, 5, p. 521-542 (1998)
Electronic structure calculations of liquid crystal molecules
SJ Clark, GJ Ackland and J Crain, LIQUID CRYSTALS: PHYSICS, TECHNOLOGY AND APPLICATIONS, SPIE-INT SOC OPTICAL ENGINEERING, p. 166-170 (1998)
Evaluation of free energy differences between crystalline phases using the lattice-switch Monte Carlo method
GJ Ackland, NB Wilding and AD Bruce, HIGH-PRESSURE MATERIALS RESEARCH, Materials Research Society, p. 253-264 (1998)
Evolution of microstructure in the bcc-hcp martensitic phase transition in zirconium
GJ Ackland and U Pinsook, MICROSCOPIC SIMULATION OF INTERFACIAL PHENOMENA IN SOLIDS AND LIQUIDS, Materials Research Society, p. 281-286 (1998)
Phase transitions in silicate perovskites from first principles
M.C. Warren, G.J. Ackland, B.B. Karki and S.J. Clark, Mineralogical Magazine, 62, 5, p. 585-598 (1998)
Free energy of crystalline solids
A.D. Bruce, N.B. Wilding and G.J. Ackland, Physical Review Letters, 79, 16, p. 3002-3005 (1997)
Practical methods in ab initio lattice dynamics
GJ Ackland, MC Warren and SJ Clark, Journal of Physics: Condensed Matter, 9, 37, p. 7861-7872 (1997)
Ab initio studies of high-pressure structural transformations in silica (vol 55, pg 3465, 1997)
BB Karki, MC Warren, L Stixrude, GJ Ackland and J Crain, Physical Review B (Condensed Matter), 56, 5, p. 2884-2884 (1997)
Ab initio calculations of the self-interstitial in silicon DOI
S.J. Clark and G.J. Ackland, Physical review B, 56, 1 (1997)
Comparison of bonding in amorphous silicon and carbon
S.J. Clark, J. Crain and G.J. Ackland, Physical review B, 55, 21, p. 14059-14062 (1997)
Properties of liquid crystal molecules from first principles computer simulation
SJ Clark, CJ Adam, GJ Ackland, J White and J Crain, Liquid crystals, 22, 4, p. 469-475 (1997)
Computer simulation of point defect properties in dilute Fe-Cu alloy using a many-body interatomic potential
G.J. Ackland, D.J. Bacon, A.F. Calder and T. Harry, Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties, 75, 3, p. 713-732 (1997)
Ab initio elasticity and lattice dynamics of AgGaSe2
B.B. Karki, S.J. Clark, M.C. Warren, H.C. Hsueh, G.J. Ackland and J. Crain, Journal of Physics: Condensed Matter, 9, 2, p. 375-380 (1997)
Ab initio studies of high-pressure structural transformations in silica
B.B. Karki, M.C. Warren, L. Stixrude, G.J. Ackland and J. Crain, Physical review B, 55, 6, p. 3465-3471 (1997)
Conformation energy surface for liquid crystal molecules from first principles
SJ Clark, CJ Adam, GJ Ackland and J Crain, Molecular Crystals and Liquid Crystals Science and Technology - Section A: Molecular Crystals and Liquid Crystals, 299, p. 39-44 (1997)
Conformation-dependent dipoles of liquid crystal molecules and fragments from first principles
C.J. Adam, S.J. Clark, G.J. Ackland and J. Crain, Physical review E: Statistical physics, plasmas, fluids, and related interdisciplinary topics, 55, 5 A, p. 5641-5649 (1997)
Elastic instabilities in crystals from ab initio stress-strain relations
B.B. Karki, G.J. Ackland and J. Crain, Journal of Physics: Condensed Matter, 9, 41, p. 8579-8589 (1997)
Elastic properties of orthorhombic MgSiO3 perovskite at lower mantle pressures
BB Karki, L Stixrude, SJ Clark, MC Warren, GJ Ackland and J Crain, American Mineralogist, 82, 5-6, p. 635-638 (1997)
Electronic structure calculations of liquid crystal molecules: Application to chiral solutes
S.J. Clark, G.J. Ackland and J. Crain, p. 166-170 (1997)
High-pressure simulations of atom-vacancy solid solution
D. Fuks, S. Dorfman and G. Ackland, TRANS TECH PUBLICATIONS LTD, 143-147 (1997)
High-pressure simulations of atom-vacancy solid solution
D Fuks, S Dorfman and G Ackland, Defect and Diffusion Forum, 143, p. 161-164 (1997)
Properties of liquid crystal molecules from first principles computer simulation
S.J. Clark, C.J. Adam, G.J. Ackland, J. White and J. Crain, Molecular Crystals and Liquid Crystals, 22, 4, p. 469-475 (1997)
Soft-mode phase transitions from first principles
G.J. Ackland and M.C. Warren, Phase transitions, 61, 1-4 SEC. B, p. 215-223 (1997)
Structure and elasticity of MgO at high pressure
B.B. Karki, L. Stixrude, S.J. Clark, M.C. Warren, G.J. Ackland and J. Crain, American Mineralogist, 82, 1-2, p. 51-60 (1997)
Pressure-induced thermodynamic properties of atom-vacancy solid solution
D. Fuks, S. Dorfman and G. Ackland, Physical review B, 54, 14, p. 9726-9729 (1996)
Vibrational properties of the layered semiconductor germanium sulfide under hydrostatic pressure
HC Hsueh, MC Warren, H Vass, GJ Ackland, SJ Clark and J Crain, Physical review B, 53, 22, p. 14806-14817 (1996)
Ab initio studies of structural instabilities in magnesium silicate perovskite
M.C. Warren and G.J. Ackland, Physics and Chemistry of Minerals, 23, 2, p. 107-118 (1996)
Tetrahedral structures and phase transitions in III-V semiconductors (vol 50, pg 8389, 1994)
J Crain, RO Piltz, GJ Ackland, SJ Clark, MC Payne, V. Milman, JS Lin, PD Hatton and YH Nam, Physical Review B (Condensed Matter), 52, 23, p. 16936-16937 (1995)
Theoretical stability limit of diamond at ultrahigh pressure
S.J. Clark, G.J. Ackland and J. Crain, Physical review B, 52, 21, p. 15035-15038 (1995)
Exotic structures of tetrahedral semiconductors
J CRAIN, SJ Clark and Graeme Ackland, Reports on Progress in Physics, 58, 7, p. 705-754 (1995)
High-pressure effects in the layered semiconductor germanium selenide
HC Hsueh, H Vass, SJ Clark, J CRAIN and Graeme Ackland, Physical Review B (Condensed Matter), 51, 23, p. 16750-16760 (1995)
Pressure-induced polymorphism in CuCl DOI
H.-C. Hsueh, J.R. Maclean, S.J. Clark, Graeme Ackland, J. Crain, G.Y. Guo and M.-H. Lee, Physical review B, 51, 18, p. 12216-12222 (1995)
DEFECT, SURFACE AND DISPLACEMENT-THRESHOLD PROPERTIES OF ALPHA-ZIRCONIUM SIMULATED WITH A MANY-BODY POTENTIAL
GJ ACKLAND, SJ WOODING, DJ BACON and Graeme Ackland, Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties, 71, 3, p. 553-565 (1995)
A THEORETICAL-STUDY OF PRESSURE EFFECTS ON SELENIUM-I
SJ CLARK, GJ ACKLAND, H AKBARZADEH and Graeme Ackland, Journal of Physics and Chemistry of Solids, 56, 3-4, p. 329-334 (1995)
Dense tetrahedral structures of compound semiconductor
J CRAIN, RO Piltz, PD Hatton, SJ Clark and Graeme Ackland, Journal of Physics and Chemistry of Solids, 56, 3-4, p. 495-500 (1995)
Erratum: Tetrahedral structures and phase transitions in III-V semiconductors (Phys. Rev. B (1994) 50, (8389))
J. Crain, R.O. Piltz, G.J. Ackland, S.J. Clark, M.C. Payne, V. Milman, J.S. Lin, P.D. Hatton and Y.H. Nam, Physical review B, 52, 23, p. 16936 (1995)
Structure and properties of silicon XII: A complex tetrahedrally bonded phase DOI
R.O. Piltz, J.R. MacLean, S.J. Clark, G.J. Ackland, P.D. Hatton and J. Crain, Physical review B, 52, 6, p. 4072-4085 (1995)
Reversible pressure-induced structural transitions between metastable phases of silicon
J. Crain, G.J. Ackland, J.R. Maclean, R.O. Piltz, P.D. Hatton and G.S. Pawley, Physical review B, 50, 17, p. 13043-13046 (1994)
Pressure-induced symmetry breaking in tetrahedral networks
G.J. Ackland, Physical review B, 50, 11, p. 7389-7392 (1994)
Tetrahedral structures and phase transitions in III-V semiconductors
J. Crain, R.O. Piltz, G.J. Ackland, S.J. Clark, M.C. Payne, V. Milman, J.S. Lin, P.D. Hatton and Y.H. Nam, Physical review B, 50, 12, p. 8389-8401 (1994)
Very low energy surface of silicon
S.J. Clark, G.J. Ackland, J. Crain and M.C. Payne, Physical review B, 50, 8, p. 5728-5731 (1994)
THEORETICAL-STUDY OF HIGH-DENSITY PHASES OF COVALENT SEMICONDUCTORS .1. AB-INITIO TREATMENT
J CRAIN, SJ CLARK, Graeme Ackland, MC PAYNE, V. MILMAN, PD HATTON and BJ REID, Physical Review B (Condensed Matter), 49, 8, p. 5329-5340 (1994)
THEORETICAL-STUDY OF HIGH-DENSITY PHASES OF COVALENT SEMICONDUCTORS .2. EMPIRICAL-TREATMENT
SJ CLARK, Graeme Ackland and J CRAIN, Physical Review B (Condensed Matter), 49, 8, p. 5341-5352 (1994)
Theoretical study of high-density phases of covalent semiconductors. I. Ab initio treatment
J. Crain, S.J. Clark, G.J. Ackland, M.C. Payne, V. Milman, P.D. Hatton and B.J. Reid, Physical review B, 49, 8, p. 5329-5340 (1994)
Theoretical study of high-density phases of covalent semiconductors. II. Empirical treatment
S.J. Clark, G.J. Ackland and J. Crain, Physical review B, 49, 8, p. 5341-5352 (1994)
VIBRATIONAL ENTROPY OF ORDERED AND DISORDERED ALLOYS
GJ ACKLAND and Graeme Ackland, ALLOY MODELING & DESIGN, MINERALS, METALS & MATERIALS SOC, p. 149-153 (1994)
A theoretical study of selenium I under high pressure
H. Akbarzadeh, S.J. Clark and G.J. Ackland, Journal of Physics: Condensed Matter, 5, 43, p. 8065-8074 (1993)
MANY-BODY POTENTIALS FOR CU-TI INTERMETALLIC ALLOYS AND A MOLECULAR-DYNAMICS STUDY OF VITRIFICATION AND AMORPHIZATION
DT KULP, M SOB, [No Value] VITEK, T EGAMI and Graeme Ackland, Modelling and simulation in materials science and engineering, 1, 3, p. 315-333 (1993)
Equipartition and ergodicity in closed one-dimensional systems of hard spheres with different masses
G.J. Ackland, Physical Review E, 47, 5, p. 3268-3275 (1993)
Interatomic forces and atomic structure of grain boundaries in copper-bismuth alloys
M. Yan, M. Ob, D.E. Luzzi, V. Vitek, G.J. Ackland, M. Methfessel and C.O. Rodriguez, Physical review B, 47, 10, p. 5571-5582 (1993)
Phase-transition-induced defect formation in III-V semiconductors
J. Crain, G.J. Ackland, R.O. Piltz and P.D. Hatton, Physical Review Letters, 70, 6, p. 814-817 (1993)
Vibrational and elastic effects of point defects in silicon
S.J. Clark and G.J. Ackland, Physical review B, 48, 15, p. 10899-10908 (1993)
THEORETICAL-STUDY OF TITANIUM SURFACES AND DEFECTS WITH A NEW MANY-BODY POTENTIAL
Graeme Ackland, Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties, 66, 6, p. 917-932 (1992)
Dynamics of bond-diluted Ising magnets
K.A. Hawick, W.C.-K. Poon and G.J. Ackland, Journal of Magnetism and Magnetic Materials, 104-107, PART 1, p. 423-424 (1992)
ATOMIC-STRUCTURE AND CHEMICAL-COMPOSITION OF GRAIN-BOUNDARIES IN L1(2) INTERMETALLIC COMPOUNDS - RELATION TO INTERGRANULAR BRITTLENESS
M YAN, Vaclav VITEK, GJ ACKLAND and Graeme Ackland, ORDERED INTERMETALLICS - PHYSICAL METALLURGY AND MECHANICAL BEHAVIOUR, Kluwer Academic Publishers, p. 335-353 (1992)
Calculated energies and relaxations of the low-index planes of ordered Cu3Au
W.E. Wallace and G.J. Ackland, Applied Surface Science, 275, 1-2, p. L685-L690 (1992)
STRUCTURE OF GRAIN-BOUNDARIES IN L12 ALLOYS AT FINITE TEMPERATURES - EFFECTS OF DEVIATIONS FROM STOICHIOMETRY
M YAN, [No Value] VITEK, GJ ACKLAND and Graeme Ackland, STRUCTURE AND PROPERTIES OF INTERFACES IN MATERIALS, MATERIALS RESEARCH SOC, p. 139-144 (1992)
Interpretation of cluster structures in terms of covalent bonding
Graeme Ackland, Physical Review B (Condensed Matter), 44, 8, p. 3900-3908 (1991)
A dynamic mechanism for retrograde solid solubility DOI
Graeme Ackland, Philosophical Magazine Letters, 64, 1, p. 15-19 (1991)
ATOMISTIC MODELING OF EXTENDED DEFECTS IN METALLIC ALLOYS - DISLOCATIONS AND GRAIN-BOUNDARIES IN L12 COMPOUNDS
[No Value] VITEK, GJ ACKLAND, J CSERTI and Graeme Ackland, ALLOY PHASE STABILITY AND DESIGN, MATERIALS RESEARCH SOC, p. 237-251 (1991)
On the stability of random cubic alloys in the framework of pair potentials DOI
V. VITEK and Graeme Ackland, Philosophical magazine b-Physics of condensed matter statistical mechanics electronic optical and magnetic properties, 62, 2, p. 149-158 (1990)
MANY-BODY POTENTIALS AND ATOMIC-SCALE RELAXATIONS IN NOBLE-METAL ALLOYS
Graeme Ackland and Vasek VITEK, Physical review B, 41, 15, p. 10324-10333 (1990)
APPLICATION OF MANY-BODY POTENTIALS TO NOBLE-METAL ALLOYS
GJ ACKLAND, [No Value] VITEK and Graeme Ackland, ATOMISTIC SIMULATION OF MATERIALS : BEYOND PAIR POTENTIALS, PLENUM PRESS DIV PLENUM PUBLISHING CORP, p. 193-202 (1989)
EFFECT OF ORDERING ENERGY ON GRAIN-BOUNDARY STRUCTURE IN L12 ALLOYS
GJ ACKLAND, [No Value] VITEK and Graeme Ackland, HIGH-TEMPERATURE ORDERED INTERMETALLIC ALLOYS III, MATERIALS RESEARCH SOC, p. 105-111 (1989)
Semiempirical model of covalent bonding in silicon
G. Ackland, Physical review B, 40, 15, p. 10351-10355 (1989)
VALIDITY OF THE 2ND MOMENT TIGHT-BINDING MODEL
GJ ACKLAND, MW FINNIS, [No Value] VITEK and Graeme Ackland, Journal of Physics F: Metal Physics, 18, 8, p. L153-L157 (1988)
Theoretical study of the effect of point defects on the elastic constants of copper
G.J. Ackland, Journal of Nuclear Materials, 152, 1, p. 53-63 (1988)
Validity of the second-moment tight-binding model DOI
Graeme Ackland, Journal of Physics F: Metal Physics, 18, 8 (1988)
Simple N-body potentials for the noble metals and nickel DOI
Graeme Ackland, Vasek Vitek, G. Tichy and M.W. Finnis, Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties, 56, 6, p. 735-756 (1987)
AN IMPROVED N-BODY SEMIEMPIRICAL MODEL FOR BODY-CENTERED CUBIC TRANSITION-METALS
GJ ACKLAND, R THETFORD and Graeme Ackland, Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties, 56, 1, p. 15-30 (1987)
An improved N-body semi-empirical model for body-centred cubic transition metals DOI
Graeme Ackland and R THETFORD, Philosophical magazine, 56, p. 15-30 (1987)
Semi-empirical calculation of solid surface tensions in body-centred cubic transition metals DOI
Graeme Ackland and M.W. Finnis, Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties, 54, 2, p. 301-315 (1986)

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Publications by Graeme Ackland