| Autor: |
Zhang, YanYao, Liu, Xi, Xiong, ZhiHua, Zhang, ZhiGang |
| Předmět: |
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| Zdroj: |
SCIENCE CHINA Earth Sciences; May2016, Vol. 59 Issue 5, p989-996, 8p |
| Abstrakt: |
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)
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| Databáze: |
Complementary Index |
| Externí odkaz: |
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