Ab initio elasticity of FeS2 pyrite from 0 to 135 GPa |
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| Authors: | Y. Le Page J. R. Rodgers |
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| Affiliation: | (1) ICPET, National Research Council of Canada, Ottawa, Ontario, Canada, K1A 0R6;(2) Toth Information Systems Inc., Ottawa, Ontario, Canada, K1J 6B2 |
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| Abstract: | 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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| Keywords: | Pyrite High pressure Elastic tensor Speed of sound Equation of state Ab initio |
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