HRMC: Hybrid Reverse Monte Carlo method with silicon and carbon potentials

被引：38

作者：

Opletal, G. ^{[1
]}

Petersen, T. C. ^{[2
]}

O'Malley, B. ^{[3
]}

Snook, I. K. ^{[1
]}

McCulloch, D. G. ^{[1
]}

Yarovsky, I. ^{[1
]}

机构：

[1] RMIT Univ, Melbourne, Vic 3001, Australia

[2] Univ Sydney, Australian Key Ctr Microscopy & Microanal, Sydney, NSW 2006, Australia

[3] Unilever Res Dev, Bedford MK44 1LQ, England

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2008年 / 178卷 / 10期

关键词：

D O I：

10.1016/j.cpc.2007.12.007

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Fortran 77 code is presented for a hybrid method of the Metropolis Monte Carlo (MMC) and Reverse Monte Carlo (RMC) for the simulation of amorphous silicon and carbon structures. In additional to the usual constraints of the pair correlation functions and average coordination, the code also incorporates an optional energy constraint. This energy constraint is in the form of either the Environment Dependent Interatomic Potential (applicable to silicon and carbon) and the original and modified Stillinger-Weber potentials (applicable to silicon). The code also allows porous systems to be modeled via a constraint on porosity and internal surface area using a novel restriction on the available simulation volume.

引用

页码：777 / 787

页数：11

共 31 条

[21] Structural Modeling of porous carbons: Constrained reverse Monte Carlo method [J].