INTERATOMIC POTENTIALS FOR DESCRIBING IMPURITY ATOMS OF LIGHT ELEMENTS IN FCC METALS

被引：0

作者：

Poletaev, G. M. ^{[1
]}

Zorya, I., V ^{[2
]}

Rakitin, R. Y. ^{[3
]}

Iliina, M. A. ^{[4
]}

机构：

[1] Altai State Tech Univ, Lenin Str 46, Barnaul 656038, Russia

[2] Siberian State Ind Univ, Kirova Str 42, Novokuznetsk 654007, Russia

[3] Altai State Univ, Lenin Str 61, Barnaul 656049, Russia

[4] Financial Univ Govt Russian Federat, Lenin Str 54, Barnaul 656036, Russia

来源：

MATERIALS PHYSICS AND MECHANICS | 2019年 / 42卷 / 04期

关键词：

interatomic potential; molecular dynamics; impurity; interstitial; fcc metal; carbon; nitrogen; oxygen; MOLECULAR-DYNAMICS SIMULATIONS; OXYGEN DIFFUSION; TRIPLE JUNCTIONS; HYDROGEN; BINDING; SINGLE;

D O I：

10.18720/MPM.4242019_2

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Parameters of Morse potentials for describing the interactions of atoms of light elements C, N, O with atoms of fcc metals Al, Ag, Ni are found. This set of three metals is unique in that two of them have almost the same radii of atoms, while the other two have almost identical electronegativities. The search for potential parameters was carried out according to the empirical relationships observed for a large number of metals having C, N or O impurities. For this purpose, the most studied characteristics were chosen: the melting or decomposition temperature of the corresponding chemical compound of the metal with the light element and the activation energy of diffusion of the impurity atom in the crystal lattice of the metal. In the paper, in addition, we have corrected the potentials found earlier to describe interatomic interactions in Pd-H and Ni-H systems.

引用

页码：380 / 388

页数：9

共 33 条

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[2] INTERACTION OF IMPURITY ATOMS OF LIGHT ELEMENTS WITH VACANCIES AND VACANCY CLUSTERS IN FCC METALS
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