Application of the Schommers method for constructing a hybrid pair potential

Starukhin V.A.; Belashchenko D.K.; Mirzoev A.A.; Vorontsov A.G.

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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