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The melting curve of iron from quantum mechanics calculations

Alfe, D; Price, GD; Gillan, MJ; (2004) The melting curve of iron from quantum mechanics calculations. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS , 65 (8-9) 1573 - 1580. 10.1016/j.jpcs.2003.12.014.

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Abstract

The high-pressure melting curve of iron is of major importance to the Earth's sciences, as it provides a close estimate of the temperature of the Earth's core. Despite being studied experimentally for more than a decade and, more recently, using theoretical quantum mechanics techniques, there are still large discrepancies between different groups. In this article, we will describe our theoretical approach to the problem and discuss the reason of the discrepancies with other theoretical calculations. (C) 2004 Elsevier Ltd. All rights reserved.

Type:Article
Title:The melting curve of iron from quantum mechanics calculations
Location:Miami Beach, FL
DOI:10.1016/j.jpcs.2003.12.014
Keywords:EARTHS CORE CONDITIONS, TOTAL-ENERGY CALCULATIONS, GENERALIZED-GRADIENT APPROXIMATION, AUGMENTED-WAVE METHOD, LIQUID-IRON, MOLECULAR-DYNAMICS, PHASE-TRANSITIONS, ELECTRON-GAS, BASIS-SET, 1ST-PRINCIPLES
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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