Ab initio elasticity of FeS2 pyrite from 0 to 135 GPa

被引：13

作者：

Le Page, Y ^{[1
]}

Rodgers, JR

机构：

[1] Natl Res Council Canada, ICPET, Ottawa, ON K1A 0R6, Canada

[2] Toth Informat Syst Inc, Ottawa, ON K1J 6B2, Canada

来源：

PHYSICS AND CHEMISTRY OF MINERALS | 2005年 / 32卷 / 8-9期

关键词：

pyrite; high pressure; elastic tensor; speed of sound; equation of state; ab initio;

D O I：

10.1007/s00269-005-0030-5

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：564 / 567

页数：4

共 19 条

[1] PYRITE - SHOCK COMPRESSION, ISENTROPIC RELEASE, AND COMPOSITION OF THE EARTHS CORE [J].

AHRENS, TJ ;

JEANLOZ, R .

JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH AND PLANETS, 1987, 92 (B10) :10363-10375

[2] A SIMPLIFIED METHOD FOR CALCULATING DEBYE TEMPERATURE FROM ELASTIC CONSTANTS [J].

ANDERSON, OL .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1963, 24 (07) :909-&

[3]

Bridgman P.W., 1949, P AM ACAD ARTS SCI, V77, P189, DOI [10.2307/20023541, DOI 10.2307/20023541]

[4] REDETERMINED CRYSTAL STRUCTURE OF FES2 (PYRITE) [J].

BROSTIGEN, G ;

KJEKSHUS, A .

ACTA CHEMICA SCANDINAVICA, 1969, 23 (06) :2186-+

[5]

Davidson E. R., 1983, Matrix Eigenvector Methods, V113, P95

[6]

Drickamer H., 1967, SOLID STATE PHYS, V19, P135

[7] AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE LIQUID-METAL AMORPHOUS-SEMICONDUCTOR TRANSITION IN GERMANIUM [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1994, 49 (20) :14251-14269

[8] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[9] AB-INITIO MOLECULAR-DYNAMICS FOR OPEN-SHELL TRANSITION-METALS [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1993, 48 (17) :13115-13118

[10]

Kresse G., 1993, THESIS TU WIEN

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