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• W2012856056 startingPage "8223" @default.
• W2012856056 abstract "The melting properties of aluminum are calculated from first-principles molecular-dynamics simulations using density-functional theory in the local-density approximation. We calculate a melting temperature of 890 K at zero pressure, to be compared to the experimental value of 933 K. An elaborate discussion of the techniques employed is presented. The solid- and liquid-state free energies are obtained via coupling constant integration. The respective reference systems are the quasiharmonic crystal and the Lennard-Jones fluid. Good quality of the Brillouin zone sampling is shown to be crucial. The strategy followed is expected to be applicable to a wide range of liquid metals." @default.
• W2012856056 created "2016-06-24" @default.
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• W2012856056 date "1998-04-01" @default.
• W2012856056 modified "2023-09-27" @default.
• W2012856056 title "First-order phase transitions by first-principles free-energy calculations: The melting of Al" @default.
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• W2012856056 doi "https://doi.org/10.1103/physrevb.57.8223" @default.
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