Ab initio elasticity of FeS2 pyrite from 0 to 135 GPa

Physics and Chemistry of Minerals

Volumn 32, Issue 8-9, 2005, Pages 564-567

  Le Page, Yvon ^a   Rodgers, J R ^b  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b Toth Information Systems Inc   (Canada)

Author keywords

Ab initio; Elastic tensor; Equation of state; High pressure; Pyrite; Speed of sound

Indexed keywords

ACOUSTIC WAVE VELOCITY; CALCULATIONS; ELASTIC MODULI; ELASTICITY; EQUATIONS OF STATE; POLYNOMIALS; PRESSURE EFFECTS; TENSORS;

AB INITIO ELASTICITY; ELASTIC TENSOR; POLYNOMIAL EXPRESSIONS;

PYRITES;

ACOUSTIC WAVE; ELASTICITY; PRESSURE EFFECT; PYRITE;

EID: 29544437368     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/s00269-005-0030-5     Document Type: Article

References (19)

1. Ahrens TJ, Jeanloz R (1987) Pyrite: Shock compression, isentropic release, and the composition of the Earth's core. J Geophys Res 92:10363-10375
2. Anderson OL (1963) A simplified method for calculating the Debye temperature from elastic constants. J Phys Chem Solids 24:909-917 10.1016/0022-3697(63)90067-2
3. 2, including relatively incompressible substances. Proc Am Acad Arts Sci 77:189-234
4. Brostigen G, Kjekshus A (1969) Redetermined crystal structure of FeS 2 (pyrite). Acta Chem Scand 23:2186-2188
5. 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
6. 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
7. Kresse G (1993) Thesis, Technische Universität Wien
8. Kresse G, Hafner J (1993) ab initio molecular dynamics for open-shell transition metals. Phys Rev B 48:13115-13118 10.1103/PhysRevB.48.13115
9. 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 10.1103/PhysRevB.49.14251
10. Kresse G, Joubert J (1999) From ultrasoft pseudopotentials to the projector-augmented-wave method. Phys Rev B 59:1758-1775 10.1103/ PhysRevB.59.1758
11. Le Page Y, Rodgers JR (2005) Quantum software interfaced with crystal-structure databases: Tools, results and perspectives. J Appl Cryst 38:697-705 10.1107/S0021889805017358
12. 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 10.1103/PhysRevB.65.104104
13. 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 10.1107/S0108768102002422
14. 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 10.1007/s002690100207
15. Methfessel M, Paxton AT (1989) High-precision sampling for Brillouin-zone integration in metals. Phys Rev B 40:3616-3621 10.1103/ PhysRevB.40.3616
16. Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integration. Phys Rev B 13:5188-5192 10.1103/PhysRevB.13.5188
17. Pugh SF (1954) Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Phil Mag ser 7 45:823-844
18. Simmons G, Birch F (1963) Elastic constants of pyrite. J Appl Phys 34:2736-2738 10.1063/1.1729801
19. 2. Molecular Simulation 22:31-37