PhD project: f-electron metals at extreme conditions: theory

Project description

The properties of the lanthanide (4f)  elements (Ce-Lu) are among the least well explored.  Until recently, it had been thought that the mechanical properties and crystal structures were highly dependent on the behaviour of the f-electrons.  In particular, there was no good theory for the strange behaviour in which the lanthanides, which adopt close-packed structures at ambient temperature, transform to more open structures at high pressure.  Recent experimental work by McMahon's group revealed that the high-pressure structures have for many years been misidentified - so that the ever more complex theories devised to explain them were both unnecessary and incorrect.  So far, only gadolinium has been investigated in detail, and it appears the density functional theory provides an adequate explanation.   In this project you will investigate the other lanthanides and try to find systematics of the structural arrangements of their high pressure structures  across the group.

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