411 遷移金属の熱膨張特性に及ぼすポテンシャル関数の影響 : カットオフ距離の効果(GS-1 分子動力学法)

概要

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The present paper aims to clarify the relationship between thermal expansion characteristics and potential function. α-Fe is selected as the test material, and some potential functions having different cut-off radii are derived based on the concept of FS potential. The potential functions are determined by fitting the properties of iron, such as the elastic moduli, the lattice constant, the vacancy formation energy and the pressure-volume correlation derived by Rose. The thermal expansion characteristics are investigated by using MD simulations. The results are as follows. The thermal expansion characteristics in the low temperature region are mainly dominated by the forces affecting between first nearest neighbors and the forces affecting second nearest neighbors. Generally, the thermal expansion rate increases as the cut-off radius decreases.
一般社団法人日本機械学会の論文
2001-03-16