Melting curves and structural properties of tantalum from the modified-Z method
CM Liu and C Xu and Y Cheng and XR Chen and LC Cai, JOURNAL OF APPLIED PHYSICS, 118, 235901 (2015).
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 L-x and L-y of the rectangular parallelepiped box (L-x = L-y << L-z). 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 Q(6). 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. (C) 2015 AIP Publishing LLC.
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