Properties of exponential many-body interatomic potentials

A Ostapovets and V Paidar, KOVOVE MATERIALY-METALLIC MATERIALS, 47, 193-199 (2009).

A set of exponential many-body potentials of Finnis-Sinclair type was chosen to be tested for application to atomistic simulations of extended crystal defects. The selected potentials lead to stability of different lattices, fcc, hcp or bcc. The aim of this work is to test behaviour of the models based on such potentials in the cases when phase transformations can occur. In particular, the elastic constants and free surface relaxations in fcc, hcp and bcc crystals were calculated.

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