Theoretical investigations of structural, electronic and thermal properties of Ti2AlX(X=C,N)

Physica B: Condensed Matter

Volumn 404, Issue 20, 2009, Pages 3475-3482

  Djedid, A ^a   Mecabih S ^a   Abbes, O ^b   Abbar, B ^a  

^a UNIVERSITY OF SIDI BEL ABBES   (Algeria)

^b UNIVERSITY OF SAIDA   (Algeria)

Author keywords

DFT; FP LAPW; GGA; Thermal properties

Indexed keywords

ALN; FIRST-PRINCIPLES; FP-LAPW; FP-LAPW METHOD; FULL-POTENTIAL LINEARIZED AUGMENTED PLANE WAVES; GENERALIZED GRADIENT APPROXIMATIONS; GIBBS FUNCTION; HEAT CAPACITIES; NON EQUILIBRIUM; QUASI-HARMONIC DEBYE MODEL; STRUCTURAL PARAMETER; THEORETICAL INVESTIGATIONS; THERMAL PROPERTIES; TOTAL ENERGY; TOTAL-ENERGY CALCULATIONS; VIBRATIONAL EFFECTS; VOLUME CALCULATION;

DEBYE TEMPERATURE; ELECTRONIC PROPERTIES; LITHIUM BATTERIES; PRESSURE EFFECTS; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY;

EID: 71749112195     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2009.05.048     Document Type: Review

References (35)

1. Barsoum M.W., Brodkin D., and El-Raghy T. Scr. Mater. 36 (1997) 535
2. Barsoum M.W., and El-Raghy T. J. Amer. Ceram. Soc. 79 (1996) 1953
3. Zhou Y.C., Sun Z.M., Chen S.Q., and Zhang Y. Mater. Res. Innovat. 2 (1998) 14
4. Zhou Y.C., and Sun Z.M. J. Appl. Phys. 86 (1999) 1430
5. Sun Z.M., and Zhou Y.C. Mater. Res. Innovat. 2 (1999) 227
6. Goto T., and Hirai T. Mater. Res. Bull. 22 (1987) 1195
7. Barsoum M.W., and El-Raghy T. Metall. Mater. Trans. A 30 (1999) 363
8. Zhou Y.C., and Sun Z.M. Mater. Res. Innovat. 2 (1999) 360
9. K. Schwarz, P. Blaha, in: Fifth Word Congress on Computational Mechanics, Vienna Austria, 2002, July 7-12.
10. Blanco M.A., Francisco E., and Luana V. Comput. Phys. Comm. 158 (2004) 57
11. Hohenberg P., and Kohn W. Phys. Rev. B 136 (1964) 864
12. Schwarz K., Blaha P., and Masden G.K.H. Comput. Phys. Comm. 147 (2002) 71
13. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
14. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
15. Person W.B. Acta Crystallogr Sect. A Cryst. Phys. Diffr. Theor. Gen. Crystallogr. A 36 (1980) 724
16. Jeitschko W., Nowotny H., and Benesovsky F. Monatsch. Chem. 94 (1963) 672
17. Jeitschko W., Nowotny H., and Benesovsky F. Monatsch. Chem. 94 (1963) 1198
18. Robie R.A., and Edwards J.L. J. Chem. Phys. 37 (1966) 2659
19. Blanco M.A., Martín Pendás A., Francisco E., Recio J.M., and Franco R. J. Mol. Struct. Theochem. 368 (1996) 245
20. Flárez M., Recio J.M., Francisco E., Blanco M.A., and Martín Pendás A. Phys. Rev. B 66 (2002) 144112
21. Francisco E., Recio J.M., Blanco M.A., and Martín Pendás A. J. Phys. Chem. 102 (1998) 1595
22. Francisco E., and Sanjurjo M.A. Phys. Rev. B 63 (2001) 09410
23. Bouhemadou A., Khenata R., and Chegaar M. European Phys. J. B 56 (2007) 209
24. Hill R. Proc. Phys. Soc. London A 65 (1952) 349
25. Hug G., Jaouan M., and Barsoum M.W. Phys. Rev. B 71 (2005) 024105
26. Hettinger J.H., Lofland S.E., Finkel P., Meehan T., Palma J., Harrel K., Gupta S., Ganguly A., El-Raghy T., and Barsoum M.W. Phys. Rev. B 72 (2005) 115120
27. Mamoun B., Zhang F.X., Saxena S.K., El-Raghy T., and Barsoum M.W. J. Phys. Chem. Slids 67 (2006) 2091
28. Barsoum M.W., and Radovic M. Mechanical Properties of the MAX Phases Encyclopedia of Materials: Science and Technology (2004), Elsevier, Amsterdam
29. Hug G. Phys. Rev. B 74 (2006) 184113
30. Barsoum M.W., Ali M., and El-Raghy T. Metall. Mater. Trans. A 31 (2000) 1857
31. Scabarozi T.H., Amini S., Leaffer O., Ganguly A., Gupta S., Tambussi W., Clipper S., Spanier J.E., Barsoum M.W., Hettinger J.D., and Lofland S.E. J. Appl. Phys. 105 (2009) 013543
32. Scabarozi T.H., Ganguly A., Hettinger J.D., Lofland S.E., Amini S., Leaffer O., Finkel P., El-Raghy T., and Barsoum M.W. J. Appl. Phys. 104 (2008) 073713
33. Radovic M., Ganguly A., and Barsoum M.W. J. Mater. Res. 23 (2008) 1517
34. Drulis M.K., Drulis H., Hackemer A.E., Ganguly A., El-Raghy T., and Barsoum M.W. J. Alloys Comp. 433 (2007) 59-62
35. Sun Z., Li S., Ahuja R., and Schneide J.M. Solid State Comm. 129 (2004) 589