繰り込み群分子動力学を用いたシリコンの熱伝導シミュレーション

概要

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In Renormalized Group Molecular Dynamics (RGMD), the temperature of individual clusters can not be determined, because individual velocity of atoms in a cluster is unable to resolve. This paper proposed a new method, in which temperatures of individual cluster can be determined by the velocity of atoms that are estimated by the velocity distribution of clusters obtained from RGMD using the central limit theorem. Simulations of heat conduction of silicon single-crystal have been carried out using the Molecular Dynamics (MD) and the RGMD. The temperature distributions in both MD and RGMD model have been compared. It was obtained that appropriate temperature distribution in MD model is exhibited using the RGMD, in which two statistical parameters contained in the proposed method are determined appropriately.
一般社団法人日本機械学会の論文
2004-10-25