First-principles study of thermal properties of metal Ti

Zhongnan Daxue Xuebao (Ziran Kexue Ban)/Journal of Central South University (Science and Technology)

Volumn 38, Issue 6, 2007, Pages 1072-1077

  Nie, Yao Zhuang ^a   Xie, You Qing ^a   Peng, Hong Jian ^a   Li, Xiao Bo ^a  

^a CENTRAL SOUTH UNIVERSITY   (China)

Author keywords

First principles calculations; Phonons; Thermal properties

Indexed keywords

CALCULATIONS; CRYSTAL LATTICES; DYNAMICS; LATTICE CONSTANTS; PHONONS; THERMAL EXPANSION; TITANIUM;

COEFFICIENTS OF THERMAL EXPANSION (CTE); DEBYE THEORY; FIRST PRINCIPLES CALCULATIONS; MOLAR HEAT CAPACITIES; THERMAL PROPERTIES;

THERMODYNAMIC PROPERTIES;

EID: 38749132025     PISSN: 16727207     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (19)

1. 2 [J]. J Cent South Univ: Science and Technology, 2006, 37 (5): 925-931.
2. 2 Laves phase [J]. The Chinese Journal of Nonferrous Metals, 2006, 16 (7): 1166-1170.
3. TAO Hui-jing, XIE You-qing, PENG Hong-jian, et al. Debye-Grüncisen model study of the temperature dependence of physical properties of FCC and metastable Cu [J]. J Cent South Univ: Science and Technology, 2006, 37 (6): 1036-1042.
4. Moruzzi V L, Janak J F, Schwarz K. Calculated thermal properties of mctals [J]. Phys Rev B, 1988, 37 (2): 790-799.
5. JIN Hong-mei, WU Ping. First-principles calculation of thermal coefficient. Part 1. Cubic metals [J]. Journal of Alloys and Compounds, 2002, 343 (1/2): 71-76.
6. LU Xiao-gang, Selleby M, Sundman B. Theoretical modeling of molar volume and thermal [J]. Acta Material, 2005, 53: 2259-2272.
7. Mayera B, Antona H, Botta E, et al. Ab initio calculation of the elastic constants and thermal expansion coefficients of Laves phases [J]. Intermetallics, 2003, 11 (12): 23-32.
8. Baroni S, Giannozzi P, Andrea T. Green's-function approach to linear response in solids [J]. Phys Rev Lett, 1987, 58 (16): 1861-1864.
9. Giannozzi P, de Gironcoli S, Pavone P, et al. Ab initio calculation of phonon dispersions in semiconductors [J]. Phys Rev B, 1991, 43 (9): 7231-7242.
10. Narasimham S, de Gironcoli S. Ab initio calculation of the thermal properties of Cu: Pcrformance of the LDA and GGA [J]. Phys Rev B, 2002, 65 (6): 064302 (1-7).
11. Quong A A, Liu A Y. First-principles calculations of the thermal expansion of metals [J]. Phys Rev B, 1997, 56 (13): 7767-7770.
12. XIE Jian-jun, de Gironcoli S, Baroni S, et al. First-principles calculation of the thermal properties of silver [J]. Phys Rev B, 1999, 59 (2): 965-969.
13. Debernardi A, Alouani M, Dreysse H. Ab initio thermodynamics of metals: Al and W [J]. Phys Rev B, 2001, 63 (6): 064305 (1-7).
14. Wang S Q. First-principles study of the anisotropic thermal expansion of wurtzite ZnS [J]. Appl Phys Lett, 2006, 88 (6): 061902 (1-3).
15. Gonze X, Beuken J M, Caracas R, et al. Firsl-principlcs computation of material properties: The abinit software project [J]. Computational Materials Science, 2002, 25: 478-492.
16. Troullier N, Martins J L. Efficient pseudopotentials for plane-wave calculations [J]. Phys Rev B, 1991, 43 (3): 1993-2006.
17. Gray D E. American institute of physics handbook [M]. New York: McGaw-Hill Book Company, 1972.
18. Barrera G D, Bruno J A O, Barron T H K, et al. Negative thermal expansion [J]. J Phys: Condens Matter, 2005. 17: R217-R251.
19. Stassis C, Arch D, Harmon B N, et al. Lattice dynamics of hcp Ti [J]. Phys Rev B, 1979, 19 (1): 181-188.