Effect of Interatomic Potential on Melting Point and Thermal Expansion of a Transition Metal

概要

論文の詳細を見る
The present study investigated the relation between the interatomic potentials and thermal properties. Nineteen potential functions for tantalum, which was a high melting point material, were proposed based on the concept of FS potential with some modification on the functional forms, and their melting points and thermal expansion characteristics were investigated by using molecular dynamics simulations. The melting point was determined by starting NPT ensemble simulations with the initial configurations where the solid and liquid phases coexisted in a basic cell. The thermal expansion characteristic could be estimated without MD simulations by calculating the change in potential energy with isotropic expansions and compressions. The melting point was influenced by amplitude of thermal vibrations of atoms, and was decreased with decreasing of the modified elastic moduli. An empirical potential function for tantalum was derived, which satisfied some properties near 0K, the lattice constant at 2500K and the melting point.
一般社団法人日本機械学会の論文
2001-04-15