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The properties of iron under core conditions from first principles calculations

被引：128
作者：
Vocadlo, L
Alfè, D
Gillan, MJ
Price, GD
机构：
[1] Univ London Birkbeck Coll, Res Sch Earth Sci, London WC1E 6BT, England
[2] UCL, Dept Phys & Astron, London WC1E 6BT, England
来源：
PHYSICS OF THE EARTH AND PLANETARY INTERIORS | 2003年 / 140卷 / 1-3期
基金：
英国自然环境研究理事会;
关键词：
Earth's core; molecular dynamics; ab initio methods; iron;
D O I：
10.1016/j.pepi.2003.08.001
中图分类号：
P3 [地球物理学]; P59 [地球化学];
学科分类号：
0708 ; 070902 ;
摘要：
The Earth's core is largely composed of iron (Fe). The phase relations and physical properties of both solid and liquid Fe are therefore of great geophysical importance. As a result, over the past 50 years the properties of Fe have been extensively studied experimentally. However, achieving the extreme pressures (up to 360 GPa) and temperatures (similar to6000 K) found in the core provide a major experimental challenge, and it is not surprising that there are still considerable discrepancies in the results obtained by using different experimental techniques. In the past 15 years quantum mechanical techniques have been applied to predict the proper ties of Fe. Here we review the progress that has been made in the use of first principles methods in the study of Fe, and focus upon (i) the structure of Fe under core conditions, (ii) the high P melting behaviour of Fe, (iii) the thermodynamic properties of hexagonal close-packed (hcp) Fe, and (iv) the rheological and thermodynamic properties of high P liquid Fe. (C) 2003 Elsevier B.V. All rights reserved.
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收藏
页码：101 / 125
页数：25
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