Bond-order reactive force fields for molecular dynamics simulations of crystalline silica

被引：13
作者：
Cowen, Benjamin J. [1 ,2 ]
El-Genk, Mohamed S. [1 ,2 ,3 ,4 ]
机构：
[1] Univ New Mexico, Inst Space & Nucl Power Studies, Albuquerque, NM 87131 USA
[2] Univ New Mexico, Dept Nucl Engn, Albuquerque, NM 87131 USA
[3] Univ New Mexico, Dept Mech Engn, Albuquerque, NM 87131 USA
[4] Univ New Mexico, Chem & Biol Engn Dept, Albuquerque, NM 87131 USA
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2016年 / 111卷
关键词：
Bond-order; Variable-charge reactive force fields; MD simulation of silica polymorphs; Alpha-beta transition; Accuracy and transferability; CRYSTALLOGRAPHY OPEN DATABASE; OPEN-ACCESS COLLECTION; REAXFF; QUARTZ; PRESSURE;
D O I：
10.1016/j.commatsci.2015.09.042
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
This paper investigates the applicability of the bond-order, variable-charge (BOVC) force fields of the Charge-Optimized Many-Body (COMB10), ReaxFF(SiO)(H2O) , and ReaxFF(SiO)(GSI) , for molecular dynamics (MD) simulations of crystalline SiO2. The calculated lattice constants and densities of the four SiO2 polymorphs, quartz, cristobalite, coesite, and stishovite, are compared to experimental values. Additionally, the calculated pair distribution and bond-angle distribution functions and the alpha-beta transition for quartz, the most stable low-energy polymorph, are compared to experimental results. The simulations with the COMB10 force field accurately predict the properties of the SiO2 polymorphs, except the alpha-cristobalite, and the quartz alpha-beta transition. The results with ReaxFF(SiO)(H2O) and ReaxFF(SiO)(GSI) accurately predict the properties of the SiO2 polymorphs, except the stishovite, but those with ReaxFF(SiO)(H2O) inaccurately predict the quartz alpha-beta transition. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：269 / 276
页数：8
相关论文
共 43 条
  • [1] Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques
    Aktulga, H. M.
    Fogarty, J. C.
    Pandit, S. A.
    Grama, A. Y.
    [J]. PARALLEL COMPUTING, 2012, 38 (4-5) : 245 - 259
  • [2] Carpenter MA, 1998, AM MINERAL, V83, P2
  • [3] New fitting scheme to obtain effective potential from Car-Parrinello molecular-dynamics simulations:: Application to silica
    Carre, A.
    Horbach, J.
    Ispas, S.
    Kob, W.
    [J]. EPL, 2008, 82 (01)
  • [4] Excitons and optical properties of α-quartz
    Chang, EK
    Rohlfing, M
    Louie, SG
    [J]. PHYSICAL REVIEW LETTERS, 2000, 85 (12) : 2613 - 2616
  • [5] 1ST NATURAL OCCURRENCE OF COESITE
    CHAO, ECT
    SHOEMAKER, EM
    MADSEN, BM
    [J]. SCIENCE, 1960, 132 (3421) : 220 - 222
  • [6] The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder
    Cimas, Alvaro
    Tielens, Frederik
    Sulpizi, Marialore
    Gaigeot, Marie-Pierre
    Costa, Dominique
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2014, 26 (24)
  • [7] Detection of interfacial Pb centers in Si/SiO2 metal-oxide-semiconducting field-effect transistors via zero-field spin dependent recombination with observation of precursor pair spin-spin interactions
    Cochrane, C. J.
    Lenahan, P. M.
    [J]. APPLIED PHYSICS LETTERS, 2013, 103 (05)
  • [8] On force fields for molecular dynamics simulations of crystalline silica
    Cowen, Benjamin J.
    El-Genk, Mohamed S.
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2015, 107 : 88 - 101
  • [9] Downs RT, 2003, AM MINERAL, V88, P247
  • [10] A reactive molecular dynamics simulation of the silica-water interface
    Fogarty, Joseph C.
    Aktulga, Hasan Metin
    Grama, Ananth Y.
    van Duin, Adri C. T.
    Pandit, Sagar A.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (17)
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