Electronic structure and chemical bonding of α- and β-Ta4AlC3 phases: Full-potential calculation

Journal of Materials Research

Volumn 23, Issue 9, 2008, Pages 2350-2356

  Lu, Wei ^a   Deng, Xiaohui ^b   Wang, Hai ^a   Huang, Haitao ^a   He, Lianlong ^c  

^a HONG KONG POLYTECHNIC UNIVERSITY   (Hong Kong)

^b HENGYANG NORMAL UNIVERSITY   (China)

^c INSTITUTE OF METAL RESEARCH   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRONIC STRUCTURE; THERMOCHEMISTRY;

CHEMICAL BONDINGS; FIRST-PRINCIPLES; HEAT OF FORMATION;

TANTALUM;

EID: 52649138473     PISSN: 08842914     EISSN: None     Source Type: Journal    
DOI: 10.1557/jmr.2008.0311     Document Type: Article

References (37)

1. 2. J. Am. Chem. Soc. 79, 1953 (1996).
2. N phases: A new class of solids. Prog. Solid State Chem. 28, 201 (2000).
3. 2. J. Mater. Res. 17, 948 (2002).
4. 2 prepared by the solid-liquid reaction synthesis and simultaneous in-situ hot pressing process. Acta Mater. 50, 3141 (2002).
5. 2 ceramic. Philos. Mag. 84, 2969 (2004).
6. 2 platelets. Acta Mater. 50, 4127 (2002).
7. S. Arunajatesan and A.H. Carim: Synthesis of titanium-silicon carbide. J. Am. Ceram. Soc. 78, 667 (1995).
8. 2. J. Am. Chem. Soc. 80, 513 (1997).
9. 2 to 1GPa. Nat. Mater. 2, 107 (2003).
10. M.W. Barsoum, M. Radovic, T. Zhen, P. Finkel, and S.R. Kalidindi: Dynamic elastic hysteretic solids and dislocations. Phys. Rev. Lett. 94, 085501 (2005).
11. 3. Metall. Mater. Trans. A 31, 333 (2000).
12. n nitride. Mater. Res. Bull. 35, 1785 (2000).
13. 3, in Proceedings of the 30th International Conference on Advanced Ceramics & Composites, Abstract #ICACC-S1-184-2006, Jan. 22-27 (Cocoa Beach, FL, 2006).
14. 3. Appl. Phys. Lett. 88, 201902 (2006).
15. 3 - Single-crystal investigations of two new ternary carbides of Tantalum synthesized by the melten metal technique. Inorg. Chem. 46, 1410 (2007).
16. 3 ceramic. J. Mater. Res. 21, 2587 (2006).
17. 3 ceramic." J. Mater. Res. 22, 816 (2007).
18. 3: Phase determination, polymorphism and deformation. Acta Mater. 55, 4723 (2007).
19. R.F.W. Bader, T.T. Nguyen-Dang, and Y. Tal: A topological theory of molecular structure. Rep. Prog. Phys. 44, 894 (1981).
20. R.F.W. Bader: A quantum theory of molecular structure and its applications. Chem. Rev. 91, 893 (1991).
21. R.F.W. Bader: Atoms in Molecules: A Quantum Theory (Oxford University Press, New York, 1990).
22. P. Hohenberg and W. Kohn: Inhomogeneous electron gas. Phys. Rev. 136, B864 (1964).
23. W. Kohn and L.J. Sham: self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133 (1965).
24. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, and J. Lutiz: WIEN2k: An Augmented Plane Wave plus Local Orbitals Program for Calculating Crystal Properties, edited by K. Schwarz and TU Wien (Austria, 2001, ISBN 3-9501031-1-2).
25. J.P. Perdew, K. Burke, and M. Ernzerhof: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).
26. P. Blöchl, O. Jepsen, and O.K. Andersen: Improved tetrahedron method for Brillouin-zone integrations. Phys. Rev. B 49, 16223 (1994).
27. Z.J. Lin, M.J. Zhuo, Y.C. Zhou, M.S. Li, and J.Y. Wang: Microstructures and theoretical bulk modulus of layered ternary tantalum aluminum carbides. J. Am. Ceram. Soc. 89, 3765 (2006).
28. 2 and TiAl. Ph.D. Dissertation, Institute of Metal Research, Chinese Academy of Sciences, 2002.
29. P.L.A. Popelier: Atoms in Molecules: An Introduction (Pearson Education, Harlow, 2000).
30. 3: First-principles study. J. Phys.: Condens. Mater. 19, 276213 (2007).
31. G.K.H. Madsen, C. Gatti, B.B. Iversen, L.J. Damjanovic, G.D. Stucky, and V.I. Srdanov: F center in sodium electrosodalite as a physical manifestation of a non-nuclear attractor in the electron density. Phys. Rev. B 59, 12359 (1999).
32. 2 polymorphs. J. Mater. Res. 20, 1180 (2005).
33. 2O. Phys. Rev. B 67, 075102 (2003).
34. F.D. Murnaghan: The compressibility of media under extreme pressures. Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944).
35. 2 at elevated temperatures. Scr. Mater. 54, 105 (2006).
36. n (n = 1-3) at high pressure and elevated temperature. J. Phys.: Condens. Mater. 19, 136207 (2007).
37. 3. Solid State Commun. 145, 461 (2008).