Structural Modeling of Ge6.25As32.5Se61.25 Using a Combination of Reverse Monte Carlo and Ab Initio Molecular Dynamics

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• 作者：George Opletal ; Daniel W. Drumm ; Rong P. Wang ; Salvy P. Russo
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：July 3, 2014
• 年：2014
• 卷：118
• 期：26
• 页码：4790-4796
• 全文大小：261K
• ISSN：1520-5215

文摘

Ternary glass structures are notoriously difficult to model accurately, and yet prevalent in several modern endeavors. Here, a novel combination of Reverse Monte Carlo (RMC) modeling and ab initio molecular dynamics (MD) is presented, rendering these complicated structures computationally tractable. A case study (Ge_6.25As_32.5Se_61.25 glass) illustrates the effects of ab initio MD quench rates and equilibration temperatures, and the combined approach鈥檚 efficacy over standard RMC or random insertion methods. Submelting point MD quenches achieve the most stable, realistic models, agreeing with both experimental and fully ab initio results. The simple approach of RMC followed by ab initio geometry optimization provides similar quality to the RMC鈥揗D combination, for far fewer resources.