First-principles calculations of hydrostatic pressure effects on the structural, elastic and thermodynamic properties of cubic monocarbides XC (X = Ti, V, Cr, Nb, Mo, Hf)

Solid State Sciences

Volumn 14, Issue 10, 2012, Pages 1431-1444

  Krasnenko, V ^a   Brik, M G ^a  

^a UNIVERSITY OF TARTU   (Estonia)

Author keywords

Ab initio calculations; Carbides; Elastic properties; Electronic band structure; Specific heat

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO STUDY; BONDING PROPERTY; CALCULATED VALUES; ELASTIC ANISOTROPY; ELASTIC PROPERTIES; ELECTRONIC BAND STRUCTURE; FIRST-PRINCIPLES CALCULATION; LINEAR COEFFICIENTS; MONOCARBIDES; ROCK-SALT STRUCTURE; THERMAL EXPANSION COEFFICIENTS; VALENCE ELECTRON; YOUNG'S MODULUS;

CALCULATIONS; CARBIDES; DEBYE TEMPERATURE; HAFNIUM; HYDROSTATIC PRESSURE; PRESSURE EFFECTS; THERMAL EXPANSION; TITANIUM CARBIDE; TRANSITION METAL COMPOUNDS;

SPECIFIC HEAT;

EID: 84866021222     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2012.08.007     Document Type: Article

References (60)

1. C.R. Houska J. Phys. Chem. Solids 25 1964 359
2. D.L. Price, B.R. Cooper, and J.M. Wills Phys. Rev. B 46 1992 11368
3. Y.M. Kim, and B.J. Lee Acta Mater 56 2008 3481
4. L. Toth Transition Metal Carbides and Nitrides 1971 Academic Press New York
5. S.T. Oyama The Physics and Chemistry of Carbides, Nitrides and Borides 1996 Blacklie Academic and Professional London
6. D.J. Singh, and B.M. Klein Phys. Rev. B 46 1992 14969
7. I. Jacob J. Mater. Sci. Lett. 4 1985 167
8. P.T. Jochym, and K. Parlinski Eur. Phys. J. B 15 2000 265
9. X.-G. Lu, M. Selleby, and B. Sundman Acta Mater 55 2007 1215
10. Z.-T. Lv, H.-Q. Hu, C. Wu, S.-X. Cui, G.-Q. Zhang, and W.-X. Feng Physica B 406 2011 2750
11. Y. Li, Y. Gao, B. Xiao, T. Min, Y. Yang, S. Ma, and D. Yi J. Alloys Compd. 509 2011 5242
12. J. Maibam, B.I. Sharma, R. Bhattacharjee, R.K. Thapa, and R.K. Brojen Singh Physica B 406 2011 4041
13. Y.-H. Li, W.-F. Wang, B. Zhu, M. Xu, J. Zhu, Y.-J. Hao, W.-H. Li, and X.-J. Long Sci. China (Phys. Mech. Astron.) 54 2011 2196
14. C. Jiang Appl. Phys. Lett. 92 2008 041909
15. A.-M. Hao, T.-J. Zhou, Y. Zhu, X.-Y. Zhang, and R.-P. Liu Chin. Phys. B 20 2011 047103
16. B. Kharat, S.B. Deshmukh, and A. Chaudhari Int. J. Quant. Chem. 109 2009 1103
17. H.W. Hugosson, O. Eriksson, L. Nordström, U. Jansson, L. Fast, A. Delin, J.M. Wills, and B. Johansson J. Appl. Phys. 86 1999 3758
18. G.L. Gutsev, L. Andrews, and C.B. Bauschlicher Jr. Theor. Chem. Acc. 109 2003 298
19. V. Kalamse, S. Gaikwad, and A. Chaudhari Bull. Mater. Sci. 33 2010 233
20. W. Lengauer, and P. Ettmayer High Temp. - High Pressures 22 1990 13
21. M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, and M.C. Payne J. Phys.: Condens. Mat. 14 2002 2717
22. http://accelrys.com/products/materials-studio/
23. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
24. D.M. Ceperley, and B.J. Alder Phys. Rev. Lett. 45 1980 566
25. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048
26. C. Ruberto, and B.I. Lundqvist Phys. Rev. B 75 2007 235438
27. A. Vojvodic, and C. Ruberto J. Phys.: Condens. Mat. 22 2010 375501
28. A. Vojvodic, C. Ruberto, and B.I. Lundqvist J. Phys.: Condens. Mat. 22 2010 375504
29. P. Carkova, P. Karen, and L. Dobiasova Cryst. Res. Technol. 21 1986 735
30. J. Pflueger, J. Fink, W. Weber, K.P. Bohnen, and G. Crecelius Phys. Rev. B 30 1984 1155
31. J. Wang, X.-G. Chen, N. Yang, and F. Zhengzhi Appl. Phys. A 56 1993 307
32. O. Matsumoto, Y. Yaguchi, Y. Shiota, and Y. Kanzaki High Temp. Sci. 16 1983 243
33. E.V. Clougherty, K.H. Lothrop, and J.A. Kafalas Nature 191 1964 1194
34. P. Rogl, S.K. Naik, and E. Rudy Monatsh. Chem. 108 1977 1189
35. W.-X. Feng, S.-X. Cui, H.-Q. Hu, G.-Q. Zhang, and Z.-T. Lv Physica B 406 2011 3631
36. A. Zaoui, S. Kacimi, B. Bouhafs, and A. Roula Physica B 358 2005 63
37. R.S. Mulliken J. Chem. Phys. 23 1955 1833
38. F. Vines, S. Sousa, P. Liu, J.A. Rodriguez, and F. Illas J. Chem. Phys. 122 2005 174709
39. P. Soni, G. Pagare, and S.P. Sanyal J. Phys. Chem. Solids 72 2011 810
40. G.L.W. Hart, and B.M. Klein Phys. Rev. B 61 2000 3151
41. R.K. Singh, R.P. Singh, M.P. Singh, and P.C. Srivastava J. Phys.: Condens. Mat. 20 2008 345227
42. W. Wolf, R. Podloucky, T. Antretter, and F.D. Fischer Phil. Magaz. B 79 1999 839
43. J. Wang, J. Li, S. Yip, S. Phillpot, and D. Wolf Phys. Rev. B 52 1995 12627
44. V.G. Sin'ko, and N.A. Smirnov J. Phys.: Condens. Mat. 14 2002 6989
45. O.L. Anderson J. Phys. Chem. Solids 24 1963 909
46. J.-P. Poirier Introduction to the Physics of the Earth's Interior 2000 Cambridge University Press
47. E. Schreiber, O.L. Anderson, and N. Soga Elastic Constants and Their Measurements 1973 McGraw-Hill New York
48. Y.A. Chang, L.E. Toth, and Y.S. Tyan Metall. Trans. 2 1971 315
49. F.I. Ajami, and R.K. MacCrone J. Less-Common Met. 38 1974 101
50. R.J.D. Tilley Understanding solids - The Science of Materials 2004 John Wiley & Sons
51. A. Cazzani, and M. Rovati Int. J. Solids Struct. 40 2003 1713
52. F.D. Murnaghan Proc. Natl. Acad. Sci. 30 1944 244
53. N.W. Ashcroft, and N.D. Mermin Solid State Physics 1976 Holt, Rinehart and Winston New York
54. T. Soma, S. Nehashi, and H.-M. Kagaya Phys. Status Solidi B 130 1985 K11
55. Y.S. Touloukian, R.K. Kirky, R.E. Taylor, and T.Y.R. Lee Thermal Properties of Matter TPRC Data Books vol. 13 1975 Plenum Press New York
56. NIST - JANAF Thermochemical Tables, http://kinetics.nist.gov/janaf/.
57. V.N. Lipatnikov, A.I. Gusev, P. Ettmayer, and W. Lengauer J. Phys.: Condens. Mat. 11 1999 163
58. A.I. Gusev, A.A. Rempel, and V.N. Lipatnikov Phys. Status Solidi B 194 1996 467
59. W. Huang, and M. Selleby Z. Metallkd. 88 1997 55
60. W. Lengauer, S. Binder, K. Aigner, P. Ettmayer, A. Guillou, J. Debuigne, and G. Groboth J. Alloys Compd. 217 1995 137