Тип публикации: статья из журнала

Год издания: 2021

Идентификатор DOI: 10.1080/08927022.2021.1935925

Ключевые слова: embedded atom method, interatomic potential, Metal diborides

Аннотация: Parameters of the embedded atom method inter-atomic potential for metal diborides MB₂ (M = Al, Mg, Mo, Hf, Nb, Sc, Ti, Y, Zr, V) are presented in this paper. The potential parameters were determined empirically by fitting to a first-principles and experimental data of the equilibrium lattice constant, cohesion energy and bulk modulus of metal diborides. The potential provides a good representation of the desired properties of considered metal diborides. To test the applicability of the proposed potential to molecular dynamics simulation of metal diborides, the specific heat capacities of TiB₂ and ZrB₂ were determined. The proposed potential is intended for use in molecular dynamics simulations of metal diboride nanostructures.

Журнал: Molecular Simulation

Выпуск журнала: Т. 47, № 12

Номера страниц: 982-987

ISSN журнала: 08927022

Издатель: Taylor & Francis

• Zalizniak V.E. (Institute of Mathematics and Computer Science,Siberian Federal University)
• Zolotov O.A. (Institute of Mathematics and Computer Science,Siberian Federal University)
• Sidorov K.A. (Institute of Mathematics and Computer Science,Siberian Federal University)

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