On Selection of Interatomic Potentials for Fe-H System in the Embedded-Atom Method Approach

Nagornykh I.L., Burnyshev I.N., Besogonov V.V.

Abstract


The functions of interatomic interactions for Fe-H system in the embedded-atom method approach have been shown. The potential functions for pure iron reveal the properties of low-temperature bcc- and high-temperature fcc-phases that are important when simulating processes of the Fe-H systems deformation. Semiempirical potential of Fe-H interaction was satisfactorily fitted to a number of properties of perfect α-Fe system with H impurity.

Keywords


межатомное взаимодействие; метод погруженного атома; метод молекулярной динамики; водородное охрупчивание; полиморфное превращение

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