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A semiempirical formalism is presented for deriving interatomic potentials for materials such as caesium or cerium which exhibit volume collapse phase transitions. It is based on the Finnis-Sinclair second-moment tight-binding approach, but incorporates two independent bands on each atom. The potential is cast in a form suitable for large-scale molecular dynamics, the computational cost being the evaluation of short-ranged pair potentials. Parameters for a model potential for caesium are derived and tested.
|Number of pages||9|
|Journal||Physical review B|
|Publication status||Published - 1 May 2003|
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- 1 Editorial activity
Philosophical magazine (Journal)
Graeme Ackland (Guest editor)1 Sep 2009
Activity: Publication peer-review and editorial work types › Editorial activity