We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Compressional behavior of MgCrO spinel from first-principles simulation.
- Authors
Zhang, YanYao; Liu, Xi; Xiong, ZhiHua; Zhang, ZhiGang
- Abstract
The compressional behavior of the MgCrO 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) of the MgCrO spinel as 181.46(48) GPa (GGA; low boundary) or 216.1(11) GPa (LDA; high boundary), with its first derivative ( K') 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 (O)<CrO<(O)<O<MgO. The Mg-O bond in the MgO tetrahedron is much more compressible than the Cr-O bond in the CrO octahedron.
- Subjects
MAGNESIUM compounds; ALKALINE earth compounds; CHROMIUM compounds; INORGANIC compounds; SPINEL
- Publication
SCIENCE CHINA Earth Sciences, 2016, Vol 59, Issue 5, p989
- ISSN
1674-7313
- Publication type
Article
- DOI
10.1007/s11430-016-5269-9