Abstract
The evaluation of the necessary duration of molecular dynamics experiment for the calculation of the selfdiffusion coefficient during migration of different point defects in Ni (vacancy, bivacancy, self-interstitial atom, hydrogen atom) is conducted in this paper. The mentioned defects have different mobility that results in different intensities of atoms displacements caused by migration of the defect. The accuracy of diffusion coefficient calculation is related to the accuracy of estimation of rootmean-square changes of atoms coordinates. Consequently, the accuracy increases with the increase of moleculardynamic experiment duration t, the temperature T, and the mobility of the defect initiating the diffusion. To describe the interatomic interactions, the multi-particle Cleri-Rosato potential is used in the study. It is shown that the simulation duration of 100 ps is enough to calculate the diffusion coefficient when the temperature is higher than 0.6 of melting point. When calculating the diffusion coefficient of impurity in a metal crystal (for example, the hydrogen impurity), it is possible to decrease the root mean square error of displacement evaluation of impurity atoms by increasing the number of impurity atoms.DOI 10.14258/izvasu(2018)1-06
Highlights
The molecular dynamics method is intensively used nowadays to model the atomic structure and processes occurring at the atomic and nano levels in various materials
The molecular dynamics method has been successfully used for thirty years to investigate diffusion involving various structural defects and to calculate diffusion characteristics, such as diffusion coefficient, diffusion activation energy, defect migration energy, pre-exponential factor in the corresponding Arrhenius equation, using a computer model [1,2,3,4]
The present study is devoted to estimation of molecular dynamics experiment duration that is necessary for diffusion coefficient calculation during migration of various point defects: a vacancy, a bivacancy, an intrinsic interstitial atom, a hydrogen atom
Summary
The molecular dynamics method is intensively used nowadays to model the atomic structure and processes occurring at the atomic and nano levels in various materials. Продолжительность молекулярно-динамического моделирования, необходимая для вычисления коэффициента самодиффузии при миграции различных точечных дефектов в никеле The evaluation of the necessary duration of molecular dynamics experiment for the calculation of the selfdiffusion coefficient during migration of different point defects in Ni (vacancy, bivacancy, self-interstitial atom, hydrogen atom) is conducted in this paper.
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