Crystal nucleation in ionic and covalent systems
- Event time: 1:00pm
- Event date: 14th April 2008
- Speaker: Chantal Valeriani (Formerly School of Physics & Astronomy, University of Edinburgh)
- Location: Room 2511, James Clerk Maxwell Building (JCMB) James Clerk Maxwell Building Peter Guthrie Tait Road Edinburgh EH9 3FD GB
At moderate super-cooling, nucleation does not happen spontaneously, and it is too slow to be studied with ''brute-force'' Molecular Dynamics or Monte Carlo simulations. Therefore, novel ''rare event techniques'' are needed to bridge the time-scale gap between microscopic dynamics and the time it takes for a (rare) nucleation event to take place.
In my talk, I will focus on numerical simulation results of homogeneous nucleation of two systems of our interest: diamond nucleation from molten carbon and crystal nucleation of NaCl from its melt.
While in the diamond nucleation, we demonstrate that the structure of a network-forming liquid is crucial for the rate of crystallization, in the NaCl we observe that the critical nucleus formed during the nucleation process, not only has the crystal structure of bulk NaCl, but it is also clearly facetted, showing a cubical shape. We also discuss the discrepancy between the interfacial free-energy obtained from simulations of the crystal nucleation barrier with those obtained from numerical studies of the solid-liquid contact-angle near the triple point in the sodium chloride case.
This is a weekly series of informal talks given primarily by members of the soft condensed matter and statistical mechanics groups, but is also open to members of other groups and external visitors. The aim of the series is to promote discussion and learning of various topics at a level suitable to the broad background of the group. Everyone is welcome to attend..