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Science China Earth Sciences

, Volume 59, Issue 5, pp 989–996 | Cite as

Compressional behavior of MgCr2O4 spinel from first-principles simulation

  • YanYao Zhang
  • Xi Liu
  • ZhiHua Xiong
  • ZhiGang Zhang
Research Paper

Abstract

The compressional behavior of the MgCr2O4 spinel has been investigated with the CASTEP code using density functional theory and planewave pseudopotential technique. We treated the exchange-correlation interaction by both the local density approximation (LDA) and generalized gradient approximation (GGA) with the Perdew-Burker-Ernzerhof functional. Our simulation was conducted for the pressure range of 0–19 GPa. We obtained the isothermal bulk modulus (K T ) of the MgCr2O4 spinel as 181.46(48) GPa (GGA; low boundary) or 216.1(11) GPa (LDA; high boundary), with its first derivative (K' T ) as 4.41(6) or 4.5(1), respectively. The oxygen parameter u is not constant but negatively correlated with P, and decreases by about 0.5–0.6% for the investigated P range. The component polyhedra have different compressibilities, increasing in the order of (O4)1<CrO6<(O4)2<O6<MgO4. The Mg-O bond in the MgO4 tetrahedron is much more compressible than the Cr-O bond in the CrO6 octahedron.

Keywords

MgCr2O4 spinel Compressional behavior GGA LDA Polyhedral compressibility 

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Copyright information

© Science China Press and Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  • YanYao Zhang
    • 1
    • 2
  • Xi Liu
    • 1
    • 2
  • ZhiHua Xiong
    • 1
    • 2
  • ZhiGang Zhang
    • 3
  1. 1.Key Laboratory of Orogenic Belts and Crustal EvolutionMinistry of Education of ChinaBeijingChina
  2. 2.School of Earth and Space SciencesPeking UniversityBeijingChina
  3. 3.Key Laboratory of Earth and Planetary Physics, Institute of Geology and GeophysicsChinese Academy of SciencesBeijingChina

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