An improved modified embedded-atom method potential to fit the properties of silicon at high temperature

被引：7
作者：
Huang, Xiusong [1 ,2 ]
Dong, Xixi [3 ]
Liu, Lehua [1 ,2 ]
Li, Peijie [1 ,2 ]
机构：
[1] Tsinghua Univ, Dept Mech Engn, Beijing 100084, Peoples R China
[2] Tsinghua Univ, State Key Lab Tribol, Beijing 100084, Peoples R China
[3] Brunel Univ London, BCAST, Inst Mat & Mfg, Uxbridge UB8 3PH, Middx, England
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2018年 / 153卷
基金：
英国工程与自然科学研究理事会;
关键词：
Modified embedded-atom method; Silicon; Interatomic potential; Melting point; Liquid structure; SI ALLOY; AL; SIMULATION;
D O I：
10.1016/j.commatsci.2018.07.001
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
An improved modified embedded-atom method (MEAM) potential for Si was optimized. The potential could quite well fit the potential energy curve and the elastic constants of diamond Si, the pair correlation function, the structure factor and the bond angle distribution function of liquid Si. The potential could also well fit the melting point and the solid-liquid phase transformation enthalpy. The potential could be used to study the solid-liquid transformation behaviors and the liquid structure of Si, and it could also be used to develop a MEAM potential for the binary Al-Si alloy.
引用
收藏
页码：251 / 257
页数：7
相关论文
共 28 条
  • [1] Atkins P.W., 2006, Physical Chemistry, V8
  • [2] MODIFIED EMBEDDED-ATOM POTENTIALS FOR CUBIC MATERIALS AND IMPURITIES
    BASKES, MI
    [J]. PHYSICAL REVIEW B, 1992, 46 (05) : 2727 - 2742
  • [3] A second nearest-neighbor embedded atom method interatomic potential for Li-Si alloys
    Cui, Zhiwei
    Gao, Feng
    Cui, Zhihua
    Qu, Jianmin
    [J]. JOURNAL OF POWER SOURCES, 2012, 207 : 150 - 159
  • [4] Structure of molten Al and eutectic Al-Si alloy studied by neutron diffraction
    Dahlborg, U.
    Kramer, M. J.
    Besser, M.
    Morris, J. R.
    Calvo-Dahlborg, M.
    [J]. JOURNAL OF NON-CRYSTALLINE SOLIDS, 2013, 361 : 63 - 69
  • [5] Atomistic simulations on the tensile debonding of an aluminum-silicon interface
    Gall, K
    Horstemeyer, MF
    Van Schilfgaarde, M
    Baskes, MI
    [J]. JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 2000, 48 (10) : 2183 - 2212
  • [6] What is the Young's Modulus of Silicon?
    Hopcroft, Matthew A.
    Nix, William D.
    Kenny, Thomas W.
    [J]. JOURNAL OF MICROELECTROMECHANICAL SYSTEMS, 2010, 19 (02) : 229 - 238
  • [7] Structural changes on supercooling liquid silicon
    Jakse, N
    Hennet, L
    Price, DL
    Krishnan, S
    Key, T
    Artacho, E
    Glorieux, B
    Pasturel, A
    Saboungi, ML
    [J]. APPLIED PHYSICS LETTERS, 2003, 83 (23) : 4734 - 4736
  • [8] Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys
    Jelinek, B.
    Groh, S.
    Horstemeyer, M. F.
    Houze, J.
    Kim, S. G.
    Wagner, G. J.
    Moitra, A.
    Baskes, M. I.
    [J]. PHYSICAL REVIEW B, 2012, 85 (24)
  • [9] X-ray diffraction study of Al-Si melts
    Kazimirov, V. P.
    Yakovenko, A. M.
    Muratov, A. S.
    Roik, A. S.
    Sokol'skii, V. E.
    [J]. JOURNAL OF STRUCTURAL CHEMISTRY, 2013, 54 : 355 - 362
  • [10] Ab initio molecular dynamics simulations of molten Al1-xSix alloys
    Khoo, K. H.
    Chan, T. -L.
    Kim, M.
    Chelikowsky, James R.
    [J]. PHYSICAL REVIEW B, 2011, 84 (21)
123