Towards a universal embedded atom method interatomic potential for pure metals


Тип публикации: статья из журнала

Год издания: 2015

Ключевые слова: Embedded atom method, Interatomic potential

Аннотация: A new interatomic potential for metals based on the embedded atom method is proposed in this paper. Some approximation of electron density distribution is suggested from the basic principles of quantum mechanics. The functional form of the electron density distribution includes two adjustable parameters. The form of this distributiПоказать полностьюon defines the pair potential and, in part, the form of embedding energy function. The parameters are determined empirically by fitting to the equilibrium lattice constant, cohesion energy, vacancy formation energy, low index surface energy and elastic constants. Potential parameters for 27 metals (10 fcc metals, 9 bcc metals and 8 hcp metals) are presented. Potential is expressed by simple functions and can be used in molecular dynamics simulations of large atomic systems. PACS: 34. 20. Cf, 61. 50. Ah. © Siberian Federal University. All rights reserved.

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Журнал: Journal of Siberian Federal University - Mathematics and Physics

Выпуск журнала: Vol. 8, Is. 2

Номера страниц: 230-249


  • Zalizniak V.E. (Institute of Mathematics and Computer Science, Siberian Federal University, Svobodny, 79, Krasnoyarsk, Russian Federation)
  • Zolotov O.A. (Institute of Humanities, Siberian Federal University, Svobodny, 82, Krasnoyarsk, Russian Federation)

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