Ab initio calculations for properties of Ti2AlN and Cr 2AlC

Physica B: Condensed Matter

Volumn 405, Issue 21, 2010, Pages 4561-4564

  Jia, Guozhu ^a   Yang, Lijun ^b  

^a SICHUAN NORMAL UNIVERSITY   (China)

^b SICHUAN UNIVERSITY   (China)

Author keywords

Debye temperature; DFT; Dielectric function; Elastic property

Indexed keywords

AB INITIO CALCULATIONS; ALN; DENSITY FUNCTION THEORY; DFT; DIELECTRIC FUNCTIONS; ELASTIC PROPERTIES; ENERGY BAND; EXCHANGE-CORRELATIONS; FINITE STRAIN; GENERALIZED GRADIENT APPROXIMATIONS; INTERNAL PARAMETERS; PLANE WAVE; POISSON'S RATIO; POLYCRYSTALLINE; SHEAR MODULE; SOUND VELOCITIES; YOUNG'S MODULE;

APPROXIMATION THEORY; DEBYE TEMPERATURE; ELASTICITY; ELECTRONIC STRUCTURE; LATTICE CONSTANTS; POISSON RATIO;

CHROMIUM;

EID: 77957167410     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2010.08.038     Document Type: Article

References (21)

1. M.W. Barsoum Prog. Solid State Chem. 28 2000 201
2. J. Emmerlich, D. Music, P. Eklund, O. Wilhelmsson, U. Jansson, J.M. Schneider, H. Hogberg, and L. Hultman Acta Mater. 55 2007 1479
3. T. Liao, J.Y. Wang, and Y.C. Zhou Phys. Rev. B 73 2006 214109
4. Z.J. Lin, M.J. Zhuo, M.S. Li, J.Y. Wang, and Y.C. Zhou Scr. Mater. 56 2007 1115
5. Y.C. Zhou, and Z.M. Sun Phys. Rev. B 61 2000 12570
6. Z.M. Sun, D. Music, R. Ahuja, and J.M. Schneider Phys. Rev. B 71 2005 193402
7. J.M. Schneider, D.P. Sigumonrong, D. Music, C. Walter, J. Emmerlich, R. Iskandar, and J. Mayer Scr. Mater. 57 2007 1137
8. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
9. D. Vanderbilt Phys. Rev. B 41 1990 7892
10. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
11. M.Q. Cai, Z. Yin, and M.S. Zhang Appl. Phys. Lett. 83 2003 6
12. W. Jeitschko, H. Nowotny, and F. Benesovsky Monatsh. Chem. 94 1963 672
13. M.W. Baroum, D. Brodkin, and T. El-Raghy Scr. Mater. 36 1997 535
14. A. Bouhemadou, R. Khenata, and M. Chegaar Eur. Phys. J. B 56 2007 209
15. J.H. Hettinger, S.E. Lofland, P. Finkel, T. Meehan, J. Palma, K. Harrel, S. Gupta, A. Ganguly, T. El-Raghy, and M.W. Barsoum Phys. Rev. B 72 2005 115120
16. S.E. Lofland, J.D. Hettinger, K. Harrell, P. Finkel, S. Gupta, M.W. Barsoum, and G. Hug Appl. Phys. Lett. 84 2004 508
17. T.H. Scabarozi, S. Amini, O. Leaffer, A. Ganguly, S. Gupta, W. Tambussi, S. Clipper, J.E. Spanier, M.W. Barsoum, J.D. Hettinger, and S.E. Lofland J. Appl. Phys. 105 2009 013543
18. W.B. Tian, P.L. Wang, G.J. Zhang, Y.M. Kan, and Y.X. Li J. Am. Ceram. Soc. 90 2007 1663
19. W.B. Tian, P.L. Wang, G.J. Zhang, Y.M. Kan, Y.X. Li, and D.S. Yan Scr. Mater. 54 2006 841
20. M.K. Drulis, H. Drulis, A.E. Hackemer, A. Ganguly, T. El-Raghy, and M.W. Barsoum J. Alloys Compd. 433 2007 59
21. Z.M. Sun, S. Li, R. Ahuja, and J.M. Schneider Solid State Chem. 129 2004 589