遷移金属原子間ポテンシャルと融点および熱膨張特性との関連

概要

論文の詳細を見る
The present study investigated the relationship between the interatomic potential and the thermal properties, including the melting point and the thermal expansion, by using molecular dynamics simulations. Tantalum, which had a high melting point, was used as the test material. The potential functions tested in the present study were made based on the concept of FS potential, while the function was modified from the original one in order to control the thermal properties. The melting point was determined by using NPT ensemble simulations with the initial conditions that the solid phase and the liquid phase coexisted in the calculating region. The thermal expansion characteristic could be estimated qualitatively from the change of potential energy with an isotropic expansion/compression under the still atoms condition. The melting point was influenced by amplitude of vibration of atoms, and it was decreased with decreasing of the modified elastic moduli. An empirical potential function for Tantalum was derived, which satisfied some properties near 0 K, the lattice constant at 2500 K and the melting point.
社団法人日本機械学会の論文
2000-02-25