Melting curves and structural properties of tantalum from the modified-Z method

The melting curves and structural properties of tantalum (Ta) are investigated by molecular dynamics simulations combining with potential model developed by Ravelo et al. [Phys. Rev. B 88, 134101 (2013)]. Before calculations, five potentials are systematically compared with their abilities of produc...

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Bibliographic Details
Published in:Journal of applied physics 2015-12, Vol.118 (23)
Main Authors: Liu, C. M., Xu, C., Cheng, Y., Chen, X. R., Cai, L. C.
Format: Article
Language:English
Subjects:
Applied physics
ASPECT RATIO
Atomic properties
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Computer simulation
DEFECTS
DIAGRAMS
DIFFUSION
Dynamic structural analysis
MECHANICAL PROPERTIES
MELTING
Molecular dynamics
MOLECULAR DYNAMICS METHOD
ORDER PARAMETERS
Parallelepipeds
SIMULATION
SOLIDS
TANTALUM
VACANCIES
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Summary:The melting curves and structural properties of tantalum (Ta) are investigated by molecular dynamics simulations combining with potential model developed by Ravelo et al. [Phys. Rev. B 88, 134101 (2013)]. Before calculations, five potentials are systematically compared with their abilities of producing reasonable compressional and equilibrium mechanical properties of Ta. We have improved the modified-Z method introduced by Wang et al. [J. Appl. Phys. 114, 163514 (2013)] by increasing the sizes in Lx and Ly of the rectangular parallelepiped box (Lx = Ly ≪ Lz). The influences of size and aspect ratio of the simulation box to melting curves are also fully tested. The structural differences between solid and liquid are detected by number density and local-order parameters Q6. Moreover, the atoms' diffusion with simulation time, defects, and vacancies formations in the sample are all studied by comparing situations in solid, solid-liquid coexistence, and liquid state.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4937563