Magnetism and phase transitions of iron under pressure

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	Magnetism and phase transitions of iron under pressure
	Z. Y. Zeng; C. E. Hu; X. R. Chen; L. C. Cai; F. Q. Jing
	2008
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	20 期号:42
摘要	The spin-polarized generalized gradient approximation within the plane-wave pseudopotential density functional theory is employed to investigate the magnetism and phase transition of iron under pressure. It is found that iron has a ferromagnetic body-centered-cubic (bcc) ground state, while at high pressure (such as at the Earth's lower mantle and core pressure), the most stable phase is the nonmagnetic hexagonal-close-packed (hcp) phase. For the face-centered-cubic (fcc) iron, we find that there is an intermediate-spin state (IS) during the transformation from the high-spin state (HS) to the low-spin (LS) state under pressure. The transition pressures of the HS -> IS and the IS -> LS are about 15 GPa and 50 GPa, respectively. The magnetism can affect the properties of iron up to 72.9 GPa. From the enthalpy difference between every two phases, we find the phase transition pressures of FM-bcc -> FM-hcp, FM-bcc -> NM-hcp and NM-bcc -> NM-hcp are 14.4 GPa, 29.5 GPa and 42.7 GPa, respectively.
部门归属	[zeng, zhao-yi; hu, cui-e; chen, xiang-rong; jing, fu-qian] sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china. [zeng, zhao-yi; hu, cui-e; cai, ling-cang; jing, fu-qian] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china;xrchen@126.com
关键词	Generalized-gradient Approximation Ab-initio Pseudopotential Calculations Electronic-structure Static Compression Spin Transition Surface Alloys Lower Mantle Earths Core Plane-wave
URL	查看原文
WOS记录号	WOS:000259693700024
引用统计	被引频次：21[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33304
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. Y. Zeng,C. E. Hu,X. R. Chen,et al. Magnetism and phase transitions of iron under pressure[J]. Journal of Physics-Condensed Matter,2008,20(42).
APA	Z. Y. Zeng,C. E. Hu,X. R. Chen,L. C. Cai,&F. Q. Jing.(2008).Magnetism and phase transitions of iron under pressure.Journal of Physics-Condensed Matter,20(42).
MLA	Z. Y. Zeng,et al."Magnetism and phase transitions of iron under pressure".Journal of Physics-Condensed Matter 20.42(2008).