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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References
Ahrens TJ, Jeanloz R (1987) Pyrite: shock compression, isentropic release, and the composition of the Earth’s core. J Geophys Res 92:10363–10375
Anderson OL (1963) A simplified method for calculating the Debye temperature from elastic constants. J Phys Chem Solids 24:909–917
Bridgman PW (1949) Linear compression to 30,000 kg/cm2, including relatively incompressible substances. Proc Am Acad Arts Sci 77:189–234
Brostigen G, Kjekshus A (1969) Redetermined crystal structure of FeS2 (pyrite). Acta Chem Scand 23:2186–2188
Davidson ER (1983) Methods in Computational Molecular Physics. In: Diercksen GHF, Wilson S (eds) NATO Advanced Study Institute, Series C, vol 113. Plenum, New York, p. 95
Drickamer HG, Lynch RW, Clendenen RL, Perez-Albuene EA (1966) X-ray diffraction studies of the lattice parameters of solids under very high pressure. Sol State Phys 19:135–229
Kresse G (1993) Thesis, Technische Universität Wien
Kresse G, Hafner J (1993) ab initio molecular dynamics for open-shell transition metals. Phys Rev B 48:13115–13118
Kresse G, Hafner J (1994) Ab initio molecular dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys Rev B 49:14251–14269
Kresse G, Joubert J (1999) From ultrasoft pseudopotentials to the projector-augmented-wave method. Phys Rev B 59:1758–1775
Le Page Y, Rodgers JR (2005) Quantum software interfaced with crystal-structure databases: tools, results and perspectives. J Appl Cryst 38:697–705
Le Page Y, Saxe P (2002a) Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations stress. Phys Rev B 65:104104
Le Page Y, Saxe P, Rodgers JR (2002b) Symmetry-general ab initio computation of physical properties using quantum software integrated with crystal-structure databases: results and perspectives. Acta Cryst B 58:349–357
Merkel S, Jephcoat AP, Shu J, Mao H-K, Gillet P, Hemley RJ (2002) Equation of state, elasticity and shear strength of pyrite under high pressure. Phys Chem Miner 29:1–9
Methfessel M, Paxton AT (1989) High-precision sampling for Brillouin-zone integration in metals. Phys Rev B 40:3616–3621
Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integration. Phys Rev B 13:5188–5192
Pugh SF (1954) Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Phil Mag ser 7 45:823–844
Simmons G, Birch F (1963) Elastic constants of pyrite. J Appl Phys 34:2736–2738
Sithole HM, Nguyen-Manh D, Pettifor DG, Ngoepe PE (1999) Internal relaxation, band gaps and elastic-constant calculations of FeS2. Molecular Simulation 22:31–37
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Le Page, Y., Rodgers, J.R. Ab initio elasticity of FeS2 pyrite from 0 to 135 GPa. Phys Chem Minerals 32, 564–567 (2005). https://doi.org/10.1007/s00269-005-0030-5
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DOI: https://doi.org/10.1007/s00269-005-0030-5