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Application of the Schommers method for constructing a hybrid pair potential

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dc.contributor.author Starukhin V.A. en
dc.contributor.author Belashchenko D.K. en
dc.contributor.author Mirzoev A.A. en
dc.contributor.author Vorontsov A.G. en
dc.date.accessioned 2018-10-15T11:17:12Z
dc.date.available 2018-10-15T11:17:12Z
dc.date.issued 2012
dc.identifier.issn 360295
dc.identifier.uri http://dspace.susu.ru/handle/0001.74/19954
dc.description.abstract An algorithm is developed to construct an effective pair potential that can reproduce several characteristics of a system during a molecular dynamics simulation. This algorithm is based on the Schommers method and the Belashchenko method of potential hybridization and is used to construct an effective pair potential for liquid iron near the melting temperature. The constructed potential well reproduces the pair correlation function of liquid iron in an NPT ensemble with zero pressure in a barostat and provides good agreement for the atomic density and the linear thermal expansion coefficient. © 2012 Pleiades Publishing, Ltd. en]
dc.language.iso English
dc.relation.ispartof Russian Metallurgy (Metally) en]
dc.subject Atomic density en]
dc.subject Effective pair potentials en]
dc.subject Linear thermal expansion coefficients en]
dc.subject Liquid iron en]
dc.subject Molecular dynamics simulations en]
dc.subject Pair correlation functions en]
dc.subject Pair potential en]
dc.subject Potential wells en]
dc.subject Zero pressure en]
dc.subject Algorithms en]
dc.subject Iron en]
dc.subject Molecular dynamics en]
dc.subject Liquid metals en]
dc.title Application of the Schommers method for constructing a hybrid pair potential en
dc.type Article en]
dc.identifier.doi 10.1134/S0036029512080125
dc.identifier.scopus https://www.scopus.com/inward/record.uri?eid=2-s2.0-84870809987&doi=10.1134%2fS0036029512080125&partnerID=40&md5=174e5255bb74240d6e60abef6d72a50a

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