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High-pressure melti...
High-pressure melting curve of platinum from ab initio Z method
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- Belonoshko, Anatoly B. (författare)
- KTH,Kondenserade materiens teori
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- Rosengren, Anders (författare)
- KTH,Kondenserade materiens teori
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(creator_code:org_t)
- 2012
- 2012
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 85:17, s. 174104-
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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