First-principles study of elastic and thermal properties of refractory carbides and nitrides

Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties

Volumn 79, Issue 6, 1999, Pages 839-858

  Wolf, W ^a,b   Podloucky, R ^a   Antretter, T ^c   Fischer, F D ^c  

^a UNIVERSITY OF VIENNA   (Austria)

^b Parc Club Orsay Universite   (France)

^c INSTITUTE OF MECHANICS   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARBIDES; ELASTIC MODULI; ELASTICITY; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; FERMI LEVEL; LATTICE VIBRATIONS; MATHEMATICAL MODELS; NITRIDES; THERMAL EXPANSION; THERMODYNAMIC PROPERTIES;

ANHARMONIC EFFECTS; DEBYE APPROXIMATION; FIRST PRINCIPLES ELECTRONIC STRUCTURE METHOD; FREE ELECTRON MODEL; GRUNEISEN PARAMETER;

REFRACTORY MATERIALS;

EID: 0032634492     PISSN: 13642812     EISSN: None     Source Type: Journal    
DOI: 10.1080/13642819908214844     Document Type: Article

References (62)

1. Adley, M. D., and Taggart, D. G., 1995, Comput. Struct., 57, 111.
2. Ahuja, R., Ericksson, O., Wills, J. M., and Johannson, B., 1996, Phvs. Rev. B, 53, 3072.
3. Anderson, O. L., 1965, Physical Acoustics Vol. III-B, edited by W. P. Mason, (New York: Academic Press), p. 43.
4. Andrievski, R. A., and Spivak, I.I., 1989, Strength of Refractory Compounds and Composite Materials (Chelyabinsk).
5. Antretter, T., and Fischer, F. D. 1996, Comput. Mater. Sei., 1, 247.
6. Ashcroft, N. W., and Mermin, N. D., 1976, Solid State Physics (New York: Flolt, Rinehart and Winston), p. 487.
7. Birch, F., 1938, J. appl. Phys., 9, 279
8. Birch, F.,1952, J. geophys. Res., 57, 227
9. Birch, F., 1978, J. geophys. Res. 83, 1257.
10. Blaha, P., and Schwarz, K., 1983, Int. J. quant. Chem., 23, 1535.
11. Calais, J.-L., 1977, Adv. Phys., 26, 847.
12. Chen, J., Boyer, L. L., Krakauer, H., and Mehl, M. J., 1988, Phys. Rev. B, 37, 3295.
13. Erschbaumer, H., Podloucky, R., and Neckel, A., 1985, J. Phys. F, 15, L279.
14. Eshelby, J. D., 1957, Proc. R. Soc. A, 241, 376.
15. Grimvall, G., 1986, Thermophysical Properties of Materials (Amsterdam: North-Holland).
16. Guillermet, A. F., and Grimvall, G., 1989, Phys. Rev. B, 40, 10 582
17. Guillermet, A. F., and Grimvall, G.,1992, J. Phys. Chem. Solids, 53, 105.
18. Guillermet, A. F., Häglund, J., and Grimvall, G., 1992, Phys. Rev. B, 45, 11 557
19. Guillermet, A. F., Häglund, J., and Grimvall, G., 1993, Phys. Rev. B, 48, 11 673.
20. Guo, X.-Q., Podloucky, R., and Freeman, A. J., 1991, J. Mater. Res., 6, 324.
21. Häglund, J., Grimvall, G., Jarlborg, T., and Guillermet, A. F., 1991, Phys. Rev. B, 43, 14400.
22. Häglund, J., Guillermet, A. F., Grimvall, G., and Körling, M., 1993, Phvs. Rev. B, 48, 11685.
23. Hasegawa, H., and Yoshiie, K., 1996, JSME Int. J. Ser. A, 39, 186.
24. Hedin, L., and Lundqvist, B. I., 1971, J. Phys. C, 4, 2064
25. Hedin, L., and Lundqvist, B. I.,1972, J. Phys., Paris, C3, 73.
26. Hohenberg, P., and Kohn, W., 1964, Phys. Rev., 136, B864.
27. Honein, T., and Herrmann, G., 1990, J. appi. Mech., 57, 850.
28. Hultgren, R., Desai, P. D., Hawkins, D. T., Gleiser, M., and Kelley, K., 1973, Selected Values of the Thermodynamic Properties of Binary Alloys (Metals Park, Ohio: American Society for Metals).
29. Jansen, H., and Freeman, A. J., 1984, Phys. Rev. B, 30, 561.
30. Jepsen, O., and Andersen, O. K., 1971, Solid St. Commiin., 9, 1763.
31. Kern, G., 1998, PhD Thesis, Technical University of Vienna.
32. Kim, J. O., Achenbach, J. D., Mirkarimi, P. B., Shinn, M., and Barnett, S. A., 1992, J. Appi. Phys., 12, 1805.
33. Kohn, W and Sham, L. J., 1965, Phys. Rev., 140, Al 133.
34. Kozaczek, K. J., Sinharoy, A., Ruud, C. O., and McIlree, A. R., 1995, Modelling Simul. Mater. Sci. Engng., 3, 829.
35. Krakauer, H., Posternak, M., and Freeman, A. J., 1979, Phys. Rev. B, 19, 1706.
36. Kral, C., Lengauer, W., Rafaja, D., and Ettmayer, P., 1998, J. Compounds Allovs, 265, 215.
37. Kumashiro, Y., Tokumoto, H., Sakuma, E., and Itoh, A., 1977, Proceedings of the Sixth International Conference on Internal Friction and Ultrasonic Attenuation in Solids, edited by R. R. Hasiguti and N. Mikoshiba (Tokyo University Press), p. 395.
38. Landau, L., and Lifschitz, E., 1967, Elastizitätslehre (Berlin: Akademie).
39. Lehmann, G., and Taut, M., 1972, Phys. Stat. sol. (b), 54, 469.
40. Lengauer, W., and Ettmayer, P., 1990, High Temp.—High Pressures, 22, 13.
41. Lippmann, N., 1995, PhD thesis, Technische Universität Bergakademie Freiberg.
42. Loubet, J. L., Georges, J. M., and Meille, G., 1985, Microindentation Techniques in Materials Science and Engineering, ASTM Special Technical Publication 889, edited by P. J. Blau and B. R. Lawn (Philadelphia, Pennsylvania: American Society for Testing and Materials).
43. Meisner, M. J., and Kouris, D. A., 1995, Int. J. Solids Struct., 32, 451.
44. Moroni, E. G., Grimvall, G., and Jarlborg, T., 1996, Phys. Rev. Lett., 76, 2758.
45. Moroni, E. G., and Jarlborg, T., 1996, Europhys. Lett., 33, 223.
46. Moschovidis, Z. A., Mura, T., 1975, J. appi. Mech., 42, 847.
47. Neckel, A., 1983, Int. J. quant. Chem., 23, 1317
48. Neckel, A., 1990, The Physics and Chemistry of Carbides, Nitrides and Borides, edited by R. Freer (Deventer: Kluwer), pp. 485-511.
49. Neckel, A., Rastl, P., Eibler, R., Weinberger, P., and Schwarz, K., 1976, J. Phys. C, 9, 579.
50. Neckel, A., Schwarz, K., Eibler, R., Weinberger, P., and Rastl, P., 1975, Ber. Bunsenges. phys. Chem., 79, 1053.
51. Rath, J., and Freeman, A. J., 1975, Phys. Rev., 11, 2109.
52. Reuss, A., 1929, Z. angew. Math. Mech., 9, 55.
53. Rowcliffe, D. J., and Hollox, G. E., 1971, J. mater. Sci., 6, 1270.
54. Schreiber, E., Anderson, O. L., and Soga, N., 1973, Elastic Constants and Their Measurement (New York: McGraw-Hill), p. 148.
55. Schwarz, K., 1987, CRC Crit. Rev Solid St. Mater. Sci., 13, 211.
56. Schwarz, K., and Neckel, A., 1986, Proceedings of the Second International Conference on Hard Materials, Institute of Physics Conference Series No. 75, edited by E. A. Almond, C. A. Brooks and R. Waren (Bristol: Institute of Physics), p. 45.
57. Stadler, R., Wolf, W., Podloucky, R., Kresse, G., Furthmüller, J., and FIafner, J., 1996, Phys. Rev. B, 54, 1729.
58. Voigt, W., 1910, Lehrbuch der Kristallphysik (reprinted 1928), (Leipzig: Teubner).
59. Watt, J 1980a, J. appl. Phys., 51, 1520
60. Watt, J 1980b, J. Appl. Phys., 51, 1525.
61. Wimmer, E., Krakauer, H., Weinert, M., and Freeman, A. J., 1981, Phys. Rev. B, 24. 864.
62. Wolf, W., Podloucky, R., and Massidda, S., 1997, Advances in Computational Materials Science, Conference Proceedings, Vol 55, edited by V. Fiorentini and F. Meloni (Bologna: SIF), pp. 97-103.