Ab initio elasticity of FeS2 pyrite from 0 to 135 GPa

被引：13
作者：
Le Page, Y [1 ]
Rodgers, JR
机构：
[1] Natl Res Council Canada, ICPET, Ottawa, ON K1A 0R6, Canada
[2] Toth Informat Syst Inc, Ottawa, ON K1J 6B2, Canada
来源：
PHYSICS AND CHEMISTRY OF MINERALS | 2005年 / 32卷 / 8-9期
关键词：
pyrite; high pressure; elastic tensor; speed of sound; equation of state; ab initio;
D O I：
10.1007/s00269-005-0030-5
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Polynomial expressions for the elastic tensor coefficients, the bulk, the shear and Young's moduli, the speed of sound for longitudinal and transverse waves, the equation of state and the x coordinate of the sulfur atom in pyrite are reported based on ab initio calculations in the range of 0-135 GPa. Comparison with published experimental data indicates good agreement for the equation of state and for values at 0 GPa as well as reasonable agreement for first derivatives. All modeling and interpretation was performed with Materials Toolkit v.2.0 and all ab initio computations with VASP.
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页码：564 / 567
页数：4
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