Journal of East China Normal University(Natural Sc ›› 2017, Vol. ›› Issue (4): 114-125.doi: 10.3969/j.issn.1000-5641.2017.04.010

• Computer Science • Previous Articles     Next Articles

Interatomic potential fitting study of Ag, Si and C based on first-principle calculations

WANG Yong-wei1, GUO Yong-liang1,2, ZHANG Wei2, KE Xue-zhi1   

  1. 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
  • Received:2016-07-22 Online:2017-07-25 Published:2017-07-20

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 and interstitial formation energies of Si and C crystals and Si and C vacancy formation of SiC crystals calculated by our potentials are more accurate than that calculated by J. Tersoff's potentials. In addition, the formation energies of the 16 kinds of AgSiC three-atom defect systems can also be calculated accurately by our potentials. values of cohesive energies, lattice constants and bulk modulus can be calculated precisely by our potentials, and the maximum error does not exceed 0.6%. The values of vacancies

Key words: Tersoff potential, force-matching, SiC, first-principle calculations

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