High-pressure melting curve of platinum from ab initio Z method

• Pt is widely used as a standard in high-pressure high-temperature experiments. The available experimental and theoretical data on Pt thermal stability is not consistent. We address the issue of high-pressure Pt melting by ab initio molecular dynamics. We demonstrate a remarkable consistency of our computed melting curve with the experimental data by N. R. Mitra, D. L. Decker, and H. B. Vanfleet [Phys. Rev. 161, 613 (1967)]. The extrapolation of their data, based on the Simon equation, nearly coincides with our ab initio computed melting curve. We propose the Pt melting curve in the form P-m(kbar) = 443.0[(T/T-m)(1.14) - 1].

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Nyckelord

MOLECULAR-DYNAMICS SIMULATIONS

BRILLOUIN-ZONE INTEGRATIONS

TOTAL-ENERGY CALCULATIONS

AUGMENTED-WAVE METHOD

BASIS-SET

EQUATION

METALS

GRAPHITE

TEMPERATURE

STABILITY

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