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Melting curve of materials: theory versus experiments

Alfe, D; Vocadlo, L; Price, GD; Gillan, MJ; (2004) Melting curve of materials: theory versus experiments. JOURNAL OF PHYSICS-CONDENSED MATTER , 16 (14) S973 - S982. 10.1088/0953-8984/16/14/006.

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Abstract

A number of melting curves of various materials have recently been measured experimentally and calculated theoretically, but the agreement between different groups is not always good. We discuss here some of the problems which may arise in both experiments and theory. We also report the melting curves of Fe and Al calculated recently using quantum mechanics techniques, based on density functional theory with generalized gradient approximations. For Al our results are in very good agreement with both low pressure diamond-anvil-cell experiments (Boehler and Ross 1997 Earth Planet. Sci. Lett. 153 223, Hanstrom and Lazor 2000 J. Alloys Compounds 305 209) and high pressure shock wave experiments (Shaner et al 1984 High Pressure in Science and Technology ed Homan et al (Amsterdam: North-Holland) p 137). For Fe our results agree with the shock wave experiments of Brown and McQueen (1986 J. Geophys. Res. 91 7485) and Nguyen and Holmes (2000 AIP Shock Compression of Condensed Matter 505 8 1) and the recent diamond-anvil-cell experiments of Shen et al (1998 Geophys. Res. Lett. 25 373). Our results are at variance with the recent calculations of Laio et al (2000 Science 287 1027) and, to a lesser extent, with the calculations of Belonoshko et al (2000 Phys. Rev. Lett. 84 3638). The reasons for these disagreements are discussed.

Type:Article
Title:Melting curve of materials: theory versus experiments
Location:Bordeaux, FRANCE
DOI:10.1088/0953-8984/16/14/006
Keywords:TOTAL-ENERGY CALCULATIONS, 1ST-ORDER PHASE-TRANSITIONS, INITIO MOLECULAR-DYNAMICS, EARTHS CORE CONDITIONS, AUGMENTED-WAVE METHOD, HIGH-PRESSURE, BASIS-SET, IRON, ALUMINUM, TEMPERATURES
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Earth Sciences
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
UCL > VP Research

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