DOI: 10.1007/s00269-005-0030-5. Ab initio elasticity of FeS2 pyrite from 0 to 135 GPa

Ab initio elasticity of FeS2 pyrite from 0 to 135 GPa

10.1007/s00269-005-0030-5

Crossref journal-article

Springer Science and Business Media LLC

Physics and Chemistry of Minerals (297)

Bibliography

Le Page, Y., & Rodgers, J. R. (2005). Ab initio elasticity of FeS2 pyrite from 0 to 135Â GPa. Physics and Chemistry of Minerals, 32(8â9), 564â567.

Authors 2

Y. Le Page (first)
J. R. Rodgers (additional)

References 19 Referenced 11

Ahrens TJ, Jeanloz R (1987) Pyrite: shock compression, isentropic release, and the composition of the Earth’s core. J Geophys Res 92:10363–10375 (10.1029/JB092iB10p10363) / J Geophys Res by TJ Ahrens (1987)
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) / J Phys Chem Solids by OL Anderson (1963)
Bridgman PW (1949) Linear compression to 30,000 kg/cm2, including relatively incompressible substances. Proc Am Acad Arts Sci 77:189–234 (10.2307/20023541) / Proc Am Acad Arts Sci by PW Bridgman (1949)
Brostigen G, Kjekshus A (1969) Redetermined crystal structure of FeS2 (pyrite). Acta Chem Scand 23:2186–2188 (10.3891/acta.chem.scand.23-2186) / Acta Chem Scand by G Brostigen (1969)
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 (10.1016/S0081-1947(08)60529-9) / Sol State Phys by HG Drickamer (1966)
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 (10.1103/PhysRevB.48.13115) / Phys Rev B by G Kresse (1993)
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) / Phys Rev B by G Kresse (1994)
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) / Phys Rev B by G Kresse (1999)
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) / J Appl Cryst by Y Le Page (2005)
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) / Phys Rev B by Y Le Page (2002)
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) / Acta Cryst B by Y Le Page (2002)
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) / Phys Chem Miner by S Merkel (2002)
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) / Phys Rev B by M Methfessel (1989)
Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integration. Phys Rev B 13:5188–5192 (10.1103/PhysRevB.13.5188) / Phys Rev B by HJ Monkhorst (1976)
Pugh SF (1954) Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Phil Mag ser 7 45:823–844 (10.1080/14786440808520496) / Phil Mag ser 7 by SF Pugh (1954)
Simmons G, Birch F (1963) Elastic constants of pyrite. J Appl Phys 34:2736–2738 (10.1063/1.1729801) / J Appl Phys by G Simmons (1963)
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 (10.1080/08927029908022084) / Molecular Simulation by HM Sithole (1999)

Dates

Type	When
Created	19 years, 9 months ago (Nov. 10, 2005, 1:45 p.m.)
Deposited	6 years, 3 months ago (May 24, 2019, 9:36 a.m.)
Indexed	1 year, 9 months ago (Nov. 8, 2023, 4:20 a.m.)
Issued	19 years, 9 months ago (Nov. 11, 2005)
Published	19 years, 9 months ago (Nov. 11, 2005)
Published Online	19 years, 9 months ago (Nov. 11, 2005)
Published Print	19 years, 8 months ago (Dec. 1, 2005)

Funders 0

None

BibTeX

@article{Le_Page_2005, title={Ab initio elasticity of FeS2 pyrite from 0 to 135 GPa}, volume={32}, ISSN={1432-2021}, url={http://dx.doi.org/10.1007/s00269-005-0030-5}, DOI={10.1007/s00269-005-0030-5}, number={8–9}, journal={Physics and Chemistry of Minerals}, publisher={Springer Science and Business Media LLC}, author={Le Page, Y. and Rodgers, J. R.}, year={2005}, month=nov, pages={564–567} }

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