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Analytic Bond-Order Potentials - Fundamentals and Application to Topologically Close-Packed Phases -
- Date: 03.11.2008
- Place: ICAMS, Raum 1102
Analytic bond-order potentials (BOPs) for transition metals are derived by system- atically coarse graining from the electronic to the atomistic modelling hierarchies. In a rst step the density functional theory (DFT) electronic structure is simpli- ed, thereby deriving the tight-binding (TB) bond model. Next, the TB description of the electronic structure is coarse grained to the analytic BOP through a mo- ments expansion of the TB electronic density of states. The resultant analytic BOP is valence-dependent and provides the rst interatomic potential that predicts the observed structural trends across the d-valent transition metals (TM) series. In my talk, I will discuss the two steps of coarse-graining the electronic structure in detail. The predictive power of the BOPs will be demonstrated by comparison with extensive DFT calculations for topologically close-packed phases (A15, C14,C15, C36).The development of the multi-purpose modelling package BOPfox and possible interactions within the ICMAS will be outlined.