Science than art of Si many-body potentials: Reproducibility and transferability
Kyung Hee University - Yongin, Gyeonggi 446-701, Republic of Korea
Received: 3 March 2013
Accepted: 26 April 2013
We present a novel technique for developing many-body empirical potentials that guarantees perfect reproducibility of the equilibrium elastic constants of bulk silicon. We rigorously connect material properties to potential parameters, and show how to judge reproducibility and transferability of the fit. A larger input database including anharmonic effects tends to improve transferability, but reduce reproducibility of the bulk elastic properties.
PACS: 34.20.Cf – Interatomic potentials and forces / 62.20.D- – Elasticity / 33.15.Fm – Bond strengths, dissociation energies
© EPLA, 2013