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Compressional behavior of MgCr2O4 spinel from first-principles simulation

文献类型：期刊论文

作者Zhang YanYao1,2; Liu Xi1,2; Xiong ZhiHua1,2; Zhang ZhiGang3
刊名SCIENCE CHINA-EARTH SCIENCES
出版日期2016-05-01
卷号59期号:5页码:989-996
关键词MgCr2O4 spinel Compressional behavior GGA LDA Polyhedral compressibility
DOI10.1007/s11430-016-5269-9
文献子类Article
英文摘要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 (O-4)(1)< CrO6 <(O-4)(2)< O-6 < MgO4. The Mg-O bond in the MgO4 tetrahedron is much more compressible than the Cr-O bond in the CrO6 octahedron.
WOS关键词EARTHS UPPER-MANTLE ; X-RAY-DIFFRACTION ; AB-INITIO ; OXYGEN GEOBAROMETER ; CATION DISTRIBUTION ; MINERAL INCLUSIONS ; CHROMIAN SPINEL ; PRESSURE ; DIAMOND ; TRANSITION
WOS研究方向Geology
语种英语
WOS记录号WOS:000374966200011
资助机构National Natural Science Foundation of China(41273072 ; National Natural Science Foundation of China(41273072 ; 41440015) ; 41440015) ; National Natural Science Foundation of China(41273072 ; National Natural Science Foundation of China(41273072 ; 41440015) ; 41440015)
源URL[http://ir.iggcas.ac.cn/handle/132A11/53511]  
专题地质与地球物理研究所_中国科学院地球与行星物理重点实验室
作者单位1.Minist Educ China, Key Lab Orogen Belts & Crustal Evolut, Beijing 100871, Peoples R China
2.Peking Univ, Sch Earth & Space Sci, Beijing 100871, Peoples R China
3.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China
推荐引用方式
GB/T 7714		 Zhang YanYao,Liu Xi,Xiong ZhiHua,et al. Compressional behavior of MgCr2O4 spinel from first-principles simulation[J]. SCIENCE CHINA-EARTH SCIENCES,2016,59(5):989-996.
APA Zhang YanYao,Liu Xi,Xiong ZhiHua,&Zhang ZhiGang.(2016).Compressional behavior of MgCr2O4 spinel from first-principles simulation.SCIENCE CHINA-EARTH SCIENCES,59(5),989-996.
MLA Zhang YanYao,et al."Compressional behavior of MgCr2O4 spinel from first-principles simulation".SCIENCE CHINA-EARTH SCIENCES 59.5(2016):989-996.

入库方式： OAI收割

来源：地质与地球物理研究所

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