First-principles calculations of the structural stability of Fe2P

被引：19

作者：

Wu, Xiang ^{[1
]}

Qin, Shan ^{[2
]}

机构：

[1] Univ Bayreuth, Bayer Geoinst, D-95440 Bayreuth, Germany

[2] Peking Univ, Dept Geol, Beijing 100871, Peoples R China

来源：

INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY, JOINT AIRAPT-22 AND HPCJ-50 | 2010年 / 215卷

基金：

中国国家自然科学基金;

关键词：

BARRINGERITE; DISCOVERY;

D O I：

10.1088/1742-6596/215/1/012110

中图分类号：

TH7 [仪器、仪表];

学科分类号：

0804 ; 080401 ; 081102 ;

摘要：

An investigation into the structural stabilities of Fe2P under high pressure is conducted using first-principles calculations based on density functional theory. Our results demonstrate that the stable phase of Fe2P should be the Pnma with the lowest total energy at lower pressure, and the P (6) over bar 2m and Pnma phases would transform to the P (3) over barm phase with larger coordination number of iron at 125 GPa and 153 GPa respectively. A magnetic moment collapse is observed at about 28 GPa in the P (6) over bar 2m phase.

引用

页数：4

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