JSME International Journal Series A Solid Mechanics and Material Engineering
Online ISSN : 1347-5363
Print ISSN : 1344-7912
ISSN-L : 1344-7912
Computational Mechanics
Effect of Interatomic Potential on Melting Point and Thermal Expansion of a Transition Metal
Koichi OZAKISeishiro FUKUTANIKazuo HONDA
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2001 Volume 44 Issue 2 Pages 199-206

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Abstract

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 0 K, the lattice constant at 2500 K and the melting point.

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© 2001 by The Japan Society of Mechanical Engineers
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