A modified embedded atom method interatomic potential for silicon

作者：Lee Byeong Joo^*

来源：CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2007, 31(1): 95-104.

DOI：10.1016/j.calphad.2006.10.002

• semi-empirical interatomic potential
• modified embedded atom method
• silicon

A semi-empirical interatomic potential for silicon has been developed, based on the modified embedded atom method formalism. This potential describes elastic, structural, point defect, surface, thermal (except melting point), and cluster properties as satisfactorily as any other empirical potential ever developed. When compared to the previously developed MEAM Si potential [M.I. Baskes, J.S. Nelson, A.F. Wright, Phys. Rev. B 40 (1989) 6085], for example, improvements were made in the description of surface relaxations, thermal expansion, and amorphous structure. This potential has the same formalism as already developed MEAM potentials for bcc, fcc, and hcp elements, and can be easily extended to describe various metal-silicon multi-component systems.

• 出版日期2007-3