3960 共有結合系のためのボンドオーダ型原子間ポテンシャル作成手法の開発(S21-4 微細構造体の設計と解析,S21 ナノ・マイクロ構造体の強度物性と信頼性)

概要

論文の詳細を見る
In this study, a bond order type interatomic potential for Al-N systems is developed in the framework of a generalized method for potential development proposed by our group. Extended Tersoff potential function is employed for the potential function. In case of potential parameters for pure Al, lattice constants and cohesive energies of polytypes and elastic constants of FCC phase are fitted to. In case of those for pure N, lattice constants and cohesive energies of polytypes, vibration number of dimer and bulk modulus of diamond are fitted to. In case of those for the Al-N interaction, lattice constants and cohesive energies of binary crystals that involve various coordination numbers and wide range of bond angles. Potential parameters are optimized by using genetic algorithms. The developed potential well reproduces Al-N systems.
一般社団法人日本機械学会の論文
2006-09-15