High-pressure melting of tantalum from the modified Z method

SC Wang and HF Liu and GM Zhang and HF Song, JOURNAL OF APPLIED PHYSICS, 114, 163514 (2013).

DOI: 10.1063/1.4827857

We examined the validity of the modified Z method to predict the high- pressure melting curve of the body-centered-cubic transition metals, e. g., tantalum, in the molecular dynamics simulations using an extended Finnis-Sinclair potential. A unique feature was observed that a solid system evolves into the steady interphase of the solid and the liquid. In spite of simple running processes, the melting curve extracted from the solid-liquid coexistence states composed of only 960 atoms reaches an excellent agreement with that of the two-phase method in the literature. The liquid microstructure at the melting curve is dominated by the icosahedral short-range order, almost independent of the pressure up to 400GPa. (C) 2013 AIP Publishing LLC.

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