子作用研-山东大学学报-华东师范大学.PDF

4 ( ) No. 4 2017 7 Journal of East China Normal University (Natural Science) Jul. 2017 : 1000-5641(2017)04-0114-12 AgSi C 1 1,2 2 1 , , , (1. , 200241; 2. , 201800) : Ag SiC , , “ ” AgSi C , . , SiC SiC , 0.6%; , Si C SiC Si C J. Tersoff ; , 16 AgSiC . : Tersoff ; ; SiC; : O411.2; O483; O414.2 : A DOI: 10.3969/j.issn.1000-5641.2017.04.010 Interatomic potential fitting study of Ag, Si and C based on first-principle calculations 1 1,2 2 1 WANG Yong-wei , GUO Yong-liang , ZHANG Wei , KE Xue-zhi (1. School of Physics and Materials Science, East China Normal University, Shanghai 200241, China; 2. Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China) Abstract: In order to perform molecular dynamics simulations of Ag diffusion in SiC crystals, we use ”force-matching” method to fit the interatomic interaction potentials of Ag, Si and C based on first-principle calculations. The effectiveness of our obtained potential functions are verified by the calculations of the lattice constants, cohesive energies, bulk modulus, elastic constants and defect formation energies, etc. The results show that the values of cohesive energies, lattice constants and bulk modulus can be calculated precisely by our potentials, and the maximum error does not