Structural, high pressure and elastic properties of transition metal monocarbides: A FP-LAPW study

Journal of Physics and Chemistry of Solids

Volumn 72, Issue 6, 2011, Pages 810-816

  Soni, Pooja ^a,b   Pagare, Gitanjali ^a   Sanyal, Sankar P ^b  

^a Government MLB Girls PG College   (India)

^b BARKATULLAH UNIVERSITY   (India)

Author keywords

Ab initio calculations; Elastic properties; High pressure; Phase transition; Thermodynamic properties

Indexed keywords

AB INITIO CALCULATIONS; BULK MODULUS; ELASTIC PROPERTIES; FP-LAPW; FULL POTENTIAL-LINEARIZED AUGMENTED PLANE WAVES; FUNCTION OF PRESSURE; GENERALIZED GRADIENT APPROXIMATIONS; GROUND STATE PROPERTIES; GROUP III; HIGH PRESSURE; MONOCARBIDES; PRESSURE DERIVATIVES; STRUCTURAL PHASE TRANSITION; THERMAL PROPERTIES; VOLUME COLLAPSE;

CALCULATIONS; DEBYE TEMPERATURE; ELASTIC MODULI; ELASTICITY; TRANSITION METALS; VANADIUM;

PHASE TRANSITIONS;

EID: 79956160667     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2011.04.006     Document Type: Article

References (32)

1. H.O. Pierson Handbook of Refractory Carbides and Nitrides: Properties, Characterization, Processing and Applications 1996 Noyes Publications Westwood, New Jersey
2. L.E. Toth Transition Metal Carbides and Nitrides 1971 Academic New York
3. P. Villars, and L.D. Calvet Pearson's Handbook of Crystallographic Data for Intermetallic Phases 1985 American Society for Metals Metals Park, OH
4. F. Vines, S. Sousa, P. Liu, J.A. Rodriguez, and F. Illas J. Chem. Phys. 122 2005 174709 174728
5. P. Blaha, and K. Schwarz Int. J. Quantum Chem. 23 1983 1535 1552
6. A.M. Nartowski, I.P. Parkin, M. Mackenzie, A.J. Craven, and I. Macleod J. Mater. Chem. 9 1999 1275 1281
7. K. Nakamura, and M. Yashima Mater. Sci. Eng. B 148 2005 69 72
8. J. Häglund, G. Grimvall, T. Jarlborg, and A.F. Guillermet Phys. Rev. B 43 1991 14400 14408
9. I.R. Shein and A.L. Ivanovskii, e-print arxiv:cond-mat/0312391v2; only its reduced version was published in Solid State Commun. 131 (2004) 223227.
10. T. Das, S. Deb, and A. Mookerjee Physica B 367 2005 6 18
11. E.I. Isaev, S.I. Simak, I.A. Abrikosov, R. Ahuja, Y.K. Vekilov, M.I. Katsnelson, A.I. Lichtenstein, and B. Johansson J. Appl. Phys. 101 2007 123519 (1-18)
12. A. Vojvodic, and C. Ruberto J. Phys. Condens. Matter 22 2010 375501 (110)
13. H. Liu, J. Zhu, Y. Liu, and Z. Lai Mater. Lett. 62 2008 3084 3086
14. W. Weber P. Phariseau, W.M. Temmerman, The Electronic Structure of Complex Systems. NATO ASI Series vol. 113 1995 Plenum New York
15. W. Weber Phys. Rev. B 8 1973 5082 5092
16. Z. Wu, X.J. Chen, V.V. Struzhkin, and R.E. Cohen Phys. Rev. B 71 2005 214103 214107
17. Y. Kumashiro, H. Tokumoto, E. Sakuma, and A. Itho Int. Frict. Ultrasonic Attenuation Solids 6 1977 395 399
18. H.M. Ledbetter, S. Chevacharoenkul, and R.F. Davis J. Appl. Phys. 60 1986 1614 1617
19. D.J. Ham, and J.S. Lee Energies 2 2009 873 899
20. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kuasnicka, and J. Luitz WIEN2K, An augmented plane wavelocal orbitals program for calculating crystal properties K. Schwarz, 2001 Technical Universitat Wien, Austria
21. J.P. Perdew, S. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
22. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188 5192
23. F. Birch Phys. Rev. 71 1947 809 824
24. L. Louail, D. Maouche, A. Roumili, and A.F. Sahraoui Mater. Lett. 58 2004 2975 2978
25. K. Chen, L.R. Zhao, and J.S. Jse J. Appl. Phys. 93 2003 2414
26. J. Wang, S. Yip, S.R. Phillpot, and D. Wolf Phys. Rev. Lett. 71 1993 4182 4185
27. M. Born, and K. Hung Dynamical Theory of Crystal Lattice 1954 Clarendon Oxford
28. Z. Sun, S. Li, R. Ahuja, and J.M. Schneide Solid State Commun. 129 2004 589 592
29. A. Hao, X. Yang, X. Wang, R. Yu, X. Liu, W. Xin, and R. Liu Comput. Mater. Sci. 48 2010 59 64
30. C. Jansiukiewicz, and V. Karpus Solid State Commun. 128 2003 167 169
31. S.F. Pugh Philos. Mag. 45 1954 823 843
32. C. Kittle Solid State Physics fifth edition 1976 Wiley New York