1821 Si-B系のためのボンドオーダ型原子間ポテンシャルの開発(J06-3 マイクロ・ナノ構造解析法と応用,J06 計算マイクロ・ナノメカニクス)

概要

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In this research, bond-order type interatomic potential, which can reproduce various atomic environments such as bond angle and coordination, is developed. Art of making interatomic potential for binary system is proposed. Potential function is based on the Tersoff potential function. For Si-Si, Tersoff3 parameters are used. Potential parameters for Si-B and B-B are newly developed so that potential can reproduce various crystals which involve various bond angles and coordinations. In addition, formation energies of various Si-B complexes that appear during diffusion and clustering are fitted. Material properties of crystals used for fitting are obtained by ab-initio calculation based on density functional theory. Genetic algorithm is used for finding optimized parameters.
一般社団法人日本機械学会の論文
2005-09-18