A study of the applicability of different types of interatomic potentials to compute elastic properties of metals with molecular dynamics methods

Abstract

The paper describes three common types of interatomic interaction potentials used for constructing theoretical models of the matter. The pair potentials are the Morse potential and the multiparticle potentials are the embedded atom method (EAM), the modified embedded atom method (MEAM). The rules of potential constructing and the fields of their application have been considered. Three types of potentials was used for calculation the elastic properties of palladium. The aim of the work is to determine which of the potentials - Morse potential, EAM or MEAM are better suited for calculating properties of palladium. It was found that all three potential approximately equally determine the properties of palladium. However, the Morse potential has the advantage because its structure is much simpler.

Original language	English
Title of host publication	Prospects of Fundamental Sciences Development, PFSD-2016
Subtitle of host publication	Proceedings of the XIII International Conference of Students and Young Scientists
Publisher	American Institute of Physics Inc.
Volume	1772
ISBN (Electronic)	9780735414303
DOIs	https://doi.org/10.1063/1.4964599
Publication status	Published - 13 Oct 2016
Event	13th International Conference of Students and Young Scientists on Prospects of Fundamental Sciences Development, PFSD 2016 - Tomsk, Russian Federation Duration: 26 Apr 2016 → 29 Apr 2016

Conference

Conference	13th International Conference of Students and Young Scientists on Prospects of Fundamental Sciences Development, PFSD 2016
Country	Russian Federation
City	Tomsk
Period	26.4.16 → 29.4.16

ASJC Scopus subject areas

Physics and Astronomy(all)

Access to Document

10.1063/1.4964599

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Chistyakova, N., & Tran, T. M. H. (2016). A study of the applicability of different types of interatomic potentials to compute elastic properties of metals with molecular dynamics methods. In Prospects of Fundamental Sciences Development, PFSD-2016: Proceedings of the XIII International Conference of Students and Young Scientists (Vol. 1772). [060019] American Institute of Physics Inc.. https://doi.org/10.1063/1.4964599

A study of the applicability of different types of interatomic potentials to compute elastic properties of metals with molecular dynamics methods. / Chistyakova, Nadezhda; Tran, Thi My Hue.

Prospects of Fundamental Sciences Development, PFSD-2016: Proceedings of the XIII International Conference of Students and Young Scientists. Vol. 1772 American Institute of Physics Inc., 2016. 060019.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Chistyakova, N & Tran, TMH 2016, A study of the applicability of different types of interatomic potentials to compute elastic properties of metals with molecular dynamics methods. in Prospects of Fundamental Sciences Development, PFSD-2016: Proceedings of the XIII International Conference of Students and Young Scientists. vol. 1772, 060019, American Institute of Physics Inc., 13th International Conference of Students and Young Scientists on Prospects of Fundamental Sciences Development, PFSD 2016, Tomsk, Russian Federation, 26.4.16. https://doi.org/10.1063/1.4964599

Chistyakova N, Tran TMH. A study of the applicability of different types of interatomic potentials to compute elastic properties of metals with molecular dynamics methods. In Prospects of Fundamental Sciences Development, PFSD-2016: Proceedings of the XIII International Conference of Students and Young Scientists. Vol. 1772. American Institute of Physics Inc. 2016. 060019 https://doi.org/10.1063/1.4964599

Chistyakova, Nadezhda ; Tran, Thi My Hue. / A study of the applicability of different types of interatomic potentials to compute elastic properties of metals with molecular dynamics methods. Prospects of Fundamental Sciences Development, PFSD-2016: Proceedings of the XIII International Conference of Students and Young Scientists. Vol. 1772 American Institute of Physics Inc., 2016.

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