ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Interatomic bond-order potentials and cluster expansions

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

TMS Letters, 1, 31, (2004)

The cluster expansion coefficients, at the heart of Didier de Fontaine’s research, may be formally related to local N-body potentials. Recent developments in deriving analytic many-body bond-order potentials (BOPs) are shown to predict reliable structural trends across the sp-valent elements, thereby making BOPs a valuable tool in the understanding and derivation of cluster expansion coefficients.

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