Electronic spin transitions in iron-bearing MgSiO3 perovskite

被引：82
作者：
Stackhouse, Stephen [1 ]
Brodholt, John P. [1 ]
Price, G. David [1 ]
机构：
[1] UCL, Dept Earth Sci, London WC1E 6BT, England
来源：
EARTH AND PLANETARY SCIENCE LETTERS | 2007年 / 253卷 / 1-2期
基金：
英国自然环境研究理事会;
关键词：
ab initio; iron; perovskite; spin transitions; elastic properties; lower mantle;
D O I：
10.1016/j.epsl.2006.10.035
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 electronic spin state of iron in perovskites with the chemical composition Mg0.9375Fe0.0625SiO3, Mg0.8750Fe0.1250SiO3 and Mg0.9375Fe0.0625Si0.9375Fe0.0625O3, have been determined at 0 K and various pressures between 40-160 GPa, using ab initio methods. The results indicate that ferric iron exhibits a wide range of spin transition pressures between about 60-160 GPa, while ferrous iron has a much narrower span, between about 130-145 GPa. In general, the lowest spin transition pressures are associated with the most energetically favorable substitution configurations, where iron atoms are closest together. The effect of spin state on calculated elastic properties is found to be small. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：282 / 290
页数：9
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