Computer simulation of liquid metals

Methods for and the results of the computer simulation of liquid metals are reviewed. Two basic methods, classical molecular dynamics with known inter-particle potentials and the ab initio method, are considered. Most attention is given to the simulation results obtained using the Embedded Atom Model (EAM). The thermodynamic, structural and diffusion properties of liquid metal models under normal and extreme (shock) pressure conditions are considered. Liquid metal simulation results for the elements of Groups I–IV, a number of transition metals and some binary systems (Fe—C, Fe—S) are examined. The possibilities for the simulation to account for the thermal contribution of delocalized electrons to energy and pressure are considered. Solidification features of supercooled metals are discussed.

PACS: 02.70.−c, 61.25.Mv (all)
DOI: 10.3367/UFNe.0183.201312b.1281
URL: https://ufn.ru/en/articles/2013/12/b/
Web of Science

000332531200002
ADS NASA

2013PhyU...56.1176B
Citation: Belashchenko D K "Computer simulation of liquid metals" Phys. Usp. 56 1176–1216 (2013)

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Received: 9th, April 2013, revised: 26th, June 2013, accepted: 1st, July 2013

Оригинал: Белащенко Д К «Компьютерное моделирование жидких металлов» УФН 183 1281–1322 (2013); DOI: 10.3367/UFNr.0183.201312b.1281

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