Alfe, D and Price, GD and 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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