Amorphous silica modeled with truncated and screened Coulomb interactions:: A molecular dynamics simulation study

被引:86
作者
Carre, Antoine
Berthier, Ludovic
Horbach, Juergen
Ispas, Simona
Kob, Walter
机构
[1] Johannes Gutenberg Univ Mainz, Inst Phys, D-55099 Mainz, Germany
[2] Univ Montpellier 2, Lab Colloides Verres & Nanomat, UMR 5587, F-34095 Montpellier, France
[3] CNRS, F-34095 Montpellier, France
[4] Argonne Natl Lab, Joint Theory Inst, Argonne, IL 60439 USA
[5] Univ Chicago, Chicago, IL 60637 USA
[6] Deutsch Zentrum Luft & Raumfahrt, Inst Mat Phys Weltraum, D-51147 Cologne, Germany
关键词
COMPUTER-SIMULATIONS; VITREOUS SILICA; FORCE-FIELDS; EWALD SUMS; SYSTEMS; TRANSITION; ALGORITHM; WATER; GLASS; MESH;
D O I
10.1063/1.2777136
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We show that finite-range alternatives to the standard long-range pair potential for silica by van Beest [Phys. Rev. Lett. 64, 1955 (1990)] might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is required. We first consider the Wolf method, where the Coulomb interactions are truncated at a cutoff distance r(c) such that the requirement of charge neutrality holds. Various static and dynamic quantities are computed and compared to results from simulations using Ewald summations. We find very good agreement for r(c)approximate to 10 A. For lower values of r(c), the long-range structure is affected which is accompanied by a slight acceleration of dynamic properties. In a second approach, the Coulomb interaction is replaced by an effective Yukawa interaction with two new parameters determined by a force fitting procedure. The same trend as for the Wolf method is seen. However, slightly larger cutoffs have to be used in order to obtain the same accuracy with respect to static and dynamic quantities as for the Wolf method. (c) 2007 American Institute of Physics.
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页数:9
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