期刊
PHYSICS AND CHEMISTRY OF MINERALS
卷 32, 期 8-9, 页码 564-567出版社
SPRINGER
DOI: 10.1007/s00269-005-0030-5
关键词
pyrite; high pressure; elastic tensor; speed of sound; equation of state; ab initio
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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