First principles investigation on the ultra-incompressible and Hard TaN

Journal of Computational Chemistry

Volumn 30, Issue 14, 2009, Pages 2358-2363

  Zhao, Erjun ^a,b   Hong, B O ^a,c   Meng, Jian ^a   Wu, Zhuian ^a  

^a CHANGCHUN INSTITUTE OF APPLIED CHEMISTRY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^c JILIN AGRICULTURAL UNIVERSITY   (China)

Author keywords

First principles; Formation energy; Hardness; Mechanical properties; Tantalum nitride

Indexed keywords

AMBIENT CONDITIONS; BULK MODULUS; EXTREME CONDITIONS; FIRST PRINCIPLES; FIRST-PRINCIPLES INVESTIGATIONS; FORMATION ENERGY; LINEAR COMPRESSIBILITIES; SHEAR MODULUS; STABLE PHASE; TANTALUM NITRIDE; TYPE STRUCTURES; VOLUME COMPRESSIBILITY; WURTZITES; ZINC-BLENDE;

CALCIUM CHLORIDE; COMPRESSIBILITY; DENSITY (SPECIFIC GRAVITY); DENSITY FUNCTIONAL THEORY; ELASTIC MODULI; HARDNESS; MECHANICAL PROPERTIES; NITRIDES; SODIUM CHLORIDE; TANNING; TANTALUM; TANTALUM COMPOUNDS; TUNGSTEN CARBIDE; ZINC; ZINC SULFIDE;

STRUCTURAL PROPERTIES;

EID: 70349446313     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21234     Document Type: Article

References (49)

1. Toth, L. E. Transition Metal Carbides and Nitrides; Academic Press: New York, 1971.
2. Farooq, M. A.; Murarka, S. P.; Chang, C. C.; Baiocchi, F. A. J Appl Phys 1989, 65, 3017.
3. Nie, H. B.; Xu, S. Y.; Wang, S. J.; You, L. P.; Yang, Z.; Ong, C. K.; Li, J.; Liew, T. Y. F. Appl Phys A. 2001, 73, 229.
4. Leng, Y. X.; Sun, H.; Yang, P.; Chen, J. Y.; Wang, J.; Wan, G. J.; Huang, N.; Tian, X. B.; Wang, L. P.; Chu, P. K. Thin Solid Films 2001, 398, 471.
5. Brese, N. E.; O'Keeffe, M., Rauch, P.; DiSalvo F. J. Acta Cryst C 1991, 47, 2291.
6. Fang, C. M.; Ornan, E.; de Wijs, G. A.; Hintzen, H. T.; de Groot, R. A.; Marchand, R.; Saillard, J. Y.; de With, G. J Mater Chem 2001, 11, 1248.
7. Kroll, P.; Schröter, T.; Peters M. Angew Chem Int Ed 2005, 44, 4249.
8. Brauer, G.; Mohr, E.; Neuhaus, A.; Skokan, A. Monatsh Chem 1972, 103, 794.
9. Christensen, A. N.; Lebech B. Acta Cryst B 1978, 34, 261.
10. Mashimo, T.; Tashiro, S. J Mater Sci Lett 1994, 13, 174.
11. Mashimo, T.; Tashiro, S.; Nishida, M.; Miyahara, K.; Eto, E. Fhysica B 1997, 239, 13.
12. Molodovskaya, E. K.; Petrunin, V. F.; Karimov, I.; Karimov, M.; Khaydarov, T.; Borovinskaya, I. P.; Pityulin, A. N.; Merzhanov, A. G. Fiz Metal Metalloved 1975, 40, 177.
13. Ensinger, W.; Kiuchi, M.; Satou, M. J Appl. Phys 1995, 77, 6630.
14. Mashimo, T.; Tashiro, S.; Toya, T.; Nishida, M.; Yamazaki, H.; Yamaya, S.; Oh-ishi, K.; Syono, Y. J Mater Sci 1993, 28, 3439.
15. Parkin, I. P.; Rowley, A. T. Adv Mater 1994, 6, 780.
16. Lee, G. R.; Lee, J. J.; Shin, C. S.; Petrov, I.; Greene, J. E. Thin Solid Films 2005, 475, 45.
17. Lee, G. R.; Kim, H.,; Choi, H. S.; Lee, J. J. Surf Coat Technol 2007, 201, 5207.
18. Valleti, K.; Subrahmanyam, A.; Joshi, S. V.; Phani, A. R.; Passacantando, M.; Santucci, S. J Phys D: Appl Phys 2008, 41, 045409.
19. Weinberger, P.; Mallett, C. P.; Podloucky, R.; Neckel, A. J Phys C: Solid State Phys 1980, 13, 173.
20. Stampfl, C.; Mannstadt, W.; Asahi, R.; Freeman, A. J. Phys Rev B 2001, 63, 155106.
21. Sahnoun, M.; Daul, C.; Driz, M.; Parlebas, J. C.; Demangeat, C. Comput Mater Sci 2005, 33, 175.
22. Wu, Z.; Chen, X.; Struzhkin, V. V.; Cohen, R. E. Phys Rev B 2005, 71, 214103.
23. Papaconstantopoulos, D. A.; Pickett, W. E.; Klein, B. M.; Boyer, L. L. Phys Rev B 1985, 31, 752.
24. Isaev, E. I.; Simak, S. I.; Abrikosov, I. A.; Ahuja, R.; Vekilov, Yu. Kh.; Katsnelson, M. I.; Lichtenstein, A. I.; Johansson, B. J Appl Phys 2007, 101, 123519.
25. Kresse, G.; Hafner, J. Phys Rev B 1993, 47, 558.
26. Kresse, G.; Hafner, J. Phys Rev B 1994, 49, 14251.
27. Kresse, G.; Fuithmüller, J. Comput Mater Sci 1996, 6, 15.
28. Kresse, G.; Furthmüller, J. Phys Rev B 1996, 54, 11169.
29. Blöchl, P. E. Phys Rev B 1994, 50, 17953.
30. Kresse, G.; Joubert, D. Phys Rev B 1999, 59, 1758.
31. (a) Monkhorst, H. J.; Pack, J. D. Phys Rev B 1976, 13, 5188;
32. (b) Pack, J. D.; Monkhorst, H. J. Phys Rev B 1977, 16, 1748.
33. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys Rev Lett 1996, 77, 3865.
34. Venables, J. A.; English, C. A. Acta Cryst B 1974, 30, 929.
35. Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. J Phys: Condens Matter 2002, 14, 2717.
36. Vanderbilt, D. Phys Rev B 1990, 41, 7892.
37. Voigt, W. Lehrburch der Kristallphysik; Teubner: Leipzig, 1928.
38. Reuss, A. Z Angew Math Mech 1929, 9, 49.
39. Hill, R. Proc Phys Soc Lond 1952, 65, 350.
40. Kittel, C. Introduction to Solid State Physics, 8th ed.; Chemical Industry Press: Beijing, China, 2005 [Chinese ed.].
41. Lide, D. R. CRC Handboook of Chemistry and Physics, 86th ed.; CRC Press: Florida, 2005-2006; pp. 12-34.
42. Wu, Z. J.; Zhao, E. J.; Xiang, H. P.; Hao, X. F.; Liu, X. J.; Meng, J. Phys Rev B 2007, 76, 054115.
43. Haines, J.; Léger, J. M.; Bocquillon, G. Annu Rev Mater Res 2001, 31, 1.
44. Pugh, S. F. Pililos Mag 1954, 45, 823.
45. Hao, X. F.; Xu, Y. H.; Wu, Z. J.; Zhou, D. F.; Liu, X. J.; Cao, X. Q.; Meng, J. Phys Rev B 2006, 74, 224112.
46. Teter, D. M. MRS Bull 1998, 23, 22.
47. Cumberland, R. W.; Weinberger, M. B.; Gilman, J. J.; Clark, S. M.; Tolbert, S. H.; Kaner, R. B. J Am Chem Soc 2005, 127, 7264.
48. Chung, H. Y.; Weinberger, M. B.; Levine, J. B.; Kavner, A.; Yang, J. M.; Tolbert, S. H.; Kaner, R. B. Science 2007, 316, 436.
49. Chung, H. Y.; Weinberger, M. B.; Yang, J. M.; Tolbert, S. H.; Kaner, R. B. Appl Phys Lett 2008, 92, 261904.