Magnetism and phase transitions of iron under pressure
文献类型：期刊论文
| 作者 | Z. Y. Zeng ; C. E. Hu ; X. R. Chen ; L. C. Cai ; F. Q. Jing |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2008 |
| 卷号 | 20期号:42 |
| 关键词 | generalized-gradient approximation ab-initio pseudopotential calculations electronic-structure static compression spin transition surface alloys lower mantle earths core plane-wave |
| ISSN号 | 0953-8984 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/33304]  |
| 专题 | 金属研究所_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). |
入库方式： OAI收割
来源：金属研究所
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