Compressional behavior of MgCr_2O_4 spinel from first-principles simulation

doi:10.1007/s11430-016-5269-9

CORC > 北京大学 > 地球与空间科学学院

	Compressional behavior of MgCr_2O_4 spinel from first-principles simulation
	Zhang Yanyao ; Liu Xi ; Xiong Zhihua ; Zhang Zhigang
刊名	Science China. Earth Sciences
	2016
关键词	MgCr_2O_4 spinel Compressional behavior GGA LDA Polyhedral compressibility EARTHS UPPER-MANTLE X-RAY-DIFFRACTION AB-INITIO OXYGEN GEOBAROMETER CATION DISTRIBUTION MINERAL INCLUSIONS CHROMIAN SPINEL PRESSURE DIAMOND TRANSITION
DOI	10.1007/s11430-016-5269-9
英文摘要	The compressional behavior of the MgCr_2O_4 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 MgCr_2O_4 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
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/449830]
专题	地球与空间科学学院
推荐引用方式 GB/T 7714	Zhang Yanyao,Liu Xi,Xiong Zhihua,et al. Compressional behavior of MgCr_2O_4 spinel from first-principles simulation[J]. Science China. Earth Sciences,2016.
APA	Zhang Yanyao,Liu Xi,Xiong Zhihua,&Zhang Zhigang.(2016).Compressional behavior of MgCr_2O_4 spinel from first-principles simulation.Science China. Earth Sciences.
MLA	Zhang Yanyao,et al."Compressional behavior of MgCr_2O_4 spinel from first-principles simulation".Science China. Earth Sciences (2016).