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

页码：269 / 276

页数：8

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