First-principles calculations of the specific heats of cubic carbides and nitrides

Materials Transactions

Volumn 51, Issue 3, 2010, Pages 574-577

  Iikubo, Satoshi ^a   Ohtani, Hiroshi ^a   Hasebe, Mitsuhiro ^a  

^a KYUSHU INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

Carbide and nitride with B1 structure; First principles calculations; Quasiharmonic approximation; Specific heat

Indexed keywords

ANHARMONIC EFFECT; CONSTANT PRESSURES; CUBIC CARBIDES; DIRECT METHOD; EXPERIMENTAL DATA; FIRST-PRINCIPLES CALCULATION; HIGH TEMPERATURE; PHONON DISPERSIONS; PSEUDOPOTENTIAL PLANE-WAVE METHOD; QUASIHARMONIC APPROXIMATION;

SPECIFIC HEAT; TITANIUM CARBIDE; TITANIUM NITRIDE; ZIRCONIUM COMPOUNDS;

CALORIMETRY;

EID: 77951598458     PISSN: 13459678     EISSN: None     Source Type: Journal    
DOI: 10.2320/matertrans.MBW200913     Document Type: Article

References (19)

1. N. Saunders and A. P. Miodownik: CALPHAD (Calculation of Phase Diagrams): A Comprehensive Guide, Pergamon Materials Series, (Elsevier Science Ltd., Oxford, 1998).
2. For example, H. Ohtani, Y. Chen and M. Hasebe: Mater. Trans. 45 (2004) 1489-1498.
3. V. L. Moruzzi, J. F. Janak and K. Schwarz: Phys. Rev. B 37 (1988) 790-799.
4. X.-G. Lu, M. Selleby and B. Sundman: Acta Mater. 53 (2005) 2259-2272.
5. X.-G. Lu, M. Selleby and B. Sundman: Acta Mater. 55 (2007) 1215-1226.
6. J. Xie, S. Gironcoli, S. Baroni and M. Scheffler: Phys. Rev. B 59 (1999) 965-969.
7. A. Quong and A. Y. Liu: Phys. Rev. B 56 (1997) 7767-7770.
8. A. Kuwabara, T. Tohei, T. Yamamoto and I. Tanaka: Phys. Rev. B 71 (2005) 064301.
9. A. Seko, F. Oba, A. Kuwabara and I. Tanaka: Phys. Rev. B 72 (2005) 024107.
10. S. Minamoto, M. Kato, K. Konashi and Y. Kawazoe: J. Nucl. Mater. 385 (2009) 18-20.
11. T. Tohei, A. Kuwabara, F. Oba and I. Tanaka: Phys. Rev. B 73 (2006) 064304.
12. A. Kuwabara, K. Matsunaga and I. Tanaka: Phys. Rev. B 78 (2008) 064104.
13. J. P. Poirier: Introduction to the Physics of the Earth's Interior, 2nd ed., (Cambridge University Press, New York, 2000).
14. G. Kresse and J. Furthmuller: Phys. Rev. B 54 (1996) 11169-11186.
15. K. Parlinski, Z. Q. Li and Y. Kawazoe: Phys. Rev. Lett. 78 (1997) 4063-4066.
16. E. I. Isaev, S. I. Simak, I. A. Abrikosov, R. Ahuja, Yu. Kh. Vekilov, M. I. Katsnelson, A. I. Lichtenstein and B. Johansson: J. Appl. Phys. 101 (2007) 123519.
17. JANAF thermodynamic tables, 3rd ed. J. Phys. Chem. Ref. Data 1985:14 (suppl. 1).
18. E. K. Storms: The refractory carbides. New York (NY): (Academic Press; 1967).
19. Y. S. Touloukian, R. K. Kirky, R. E. Taylor and T. Y. R. Lee, (ed.): Thermal properties of matter, TPRC data books, vol.13. New York (NY), (Plenum Press; 1975).