A modified embedded atom method interatomic potential for alloy SiGe

作者：Grochola Gregory^*; Russo Salvy P; Snook Ian K

来源：Chemical Physics Letters, 2010, 493(1-3): 57-60.

DOI：10.1016/j.cplett.2010.04.062

We fit a new alloy potential for the SiGe system utilizing existing state of the art MEAM potentials for the Si and Ge elements. The SiGe alloy model was fitted to heats of mixing and deviations from Vergard's law using three sets of ab initio data points for the zinc-blende structure and one set of ab initio values for nine different SiGe alloy crystallographic structures. The integration parameter X within the regular solution model for our alloy system was found to be close to linearly independent in agreement with experiment. We also further improve on the existing Si MEAM potential by proposing a corrective term for repulsive wall region.

• 出版日期2010-6-17