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Structural modeling of Ge6.25As32.5Se61.25 using a combination of reverse Monte Carlo and Ab initio molecular dynamics
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posted on 2014-07-01, 00:00 authored by George Opletal, Daniel DrummDaniel Drumm, Rong P Wang, Salvy P RussoTernary 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 (Ge6.25As32.5Se61.25 glass) illustrates the effects of ab initio MD quench rates and equilibration temperatures, and the combined approach's 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-MD combination, for far fewer resources.
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Journal
Journal of physical chemistry aVolume
118Issue
26Pagination
4790 - 4796Publisher
American Chemical SocietyLocation
Washington, D.C.Publisher DOI
ISSN
1089-5639eISSN
1520-5215Language
engPublication classification
C1.1 Refereed article in a scholarly journalCopyright notice
2014, American Chemical SocietyUsage metrics
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