Phase transition of iron dopedMgOunder high pressure by first-principles study

K. S. Yang (), S. L. Li, J. Zhang, Zheng Zeng, X. Y. Qin and X. M. Zhou
Additional contact information
K. S. Yang: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China
S. L. Li: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China
J. Zhang: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China
X. Y. Qin: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China
X. M. Zhou: China Academy of Engineering Physics, Mianyang 621900, P. R. China

International Journal of Modern Physics C (IJMPC), 2015, vol. 26, issue 02, 1-10

Abstract: The(Mg, Fe)Osolid solution is one of the major lower mantle minerals, and studying its properties and structures under high pressure is a fundamental step toward understanding Earth's deep interior. Here within the framework of density functional theory, we first discuss the relationship between the total energy and iron doped positions of(Mg, Fe)O, and find that the doped iron favors to be dispersive. Then the pressure-induced phase transitions of(Mg, Fe)OfromNaCl-type (B1) toCsCl-type (B2) are probed. It is found that the phase transition pressure of(Mg, Fe)Odecreases with damped oscillation, as the increase of iron concentration. This phenomenon is essentially determined by the iron concentration as well as iron doped positions. The electronic structures ofMgOand(Mg0.75Fe0.25)Oat 436 GPa are calculated, and the results show that the doped irons play a crucial role in the metallicity of(Mg0.75Fe0.25)O. Our results are in agreement with the experimental counterparts. This study would provide some useful information for understanding the behavior of pressure-induced phase transition and geoscience.

Keywords: Phase transition; high pressure; density functional theory; (Mg; Fe)O; 61.50.Ks; 61.72.U-; 68.55.Ln (search for similar items in EconPapers)
Date: 2015
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0129183115500205
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:26:y:2015:i:02:n:s0129183115500205

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0129183115500205

Access Statistics for this article

International Journal of Modern Physics C (IJMPC) is currently edited by H. J. Herrmann

More articles in International Journal of Modern Physics C (IJMPC) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().