ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Publications

Analytic bond-order potential for predicting structural trends across the sp-valent elements

R. Drautz, D. A. Murdick, D. Nguyen-Manh, X. W. Zhou, H. N. G. Wadley, D. G. Pettifor.

Physical Review B, 72, 144105 , (2005)

Abstract
An analytic interatomic bond-order potential (BOP) is derived that depends explicitly on the group number of the sp-valent element. This is achieved by generalizing the previously published BOP for group-IV elements by extrapolating from half-full occupancy using a simple envelope function for the upper bound of the bond order. This interatomic potential predicts the structural trends across the sp-valent elements that are found by our tight-binding reference calculations and observed by experiment. Unlike empirical interatomic potentials this theoretically derived BOP includes the valence-dependent character of the bonding naturally within its remit.


Keyword(s): REACTIVE FORCE-FIELD; ELECTRONIC-STRUCTURE; TRANSITION-METALS; SILICON; DEFECTS; MOMENTS; SYSTEMS; PHASES
DOI: 10.1103/PhysRevB.72.144105
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