OS0419 メタダイナミクス法によるマグネシウム単結晶中での転位ループ生成過程の解析

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  • OS0419 Analysis on the process of nucleation of a dislocation loop in a magnesium single crystal by metadynamics method

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Nucleation of a dislocation loop in the process of the basal slip of a magnesium single crystal has been investigated via atomistic simulations. Metadynamics method was applied in order to realize the nucleation of a dislocation loop in atomistic simulations which inactivate in the time scale used in usual molecular dynamics simulations except for cases where extremely higher stresses are applied. Activation free energy for nucleation of a dislocation loop was also evaluated from metadynamics method. We found that the activation free energy decreases as the applied shear stress increases and dependence of the activation free energy on temperature decreases for high applied shear stress.

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