Electronic structure, elasticity and hardness of diborides of zirconium and hafnium: First principles calculations

Computational Materials Science

Volumn 44, Issue 2, 2008, Pages 411-421

  Zhang, Xinghong ^a   Luo, Xiaoguang ^a   Han, Jiecai ^a   Li, Jinping ^a   Han, Wenbo ^a  

^a HARBIN INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Diborides; Elastic constants; Electronic structure; First principles calculations; Hardness

Indexed keywords

AGGLOMERATION; ANISOTROPY; BORIDES; BORON; BORON COMPOUNDS; CHARGE DENSITY; CHARGE TRANSFER; CHEMICAL BONDS; ELASTICITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HAFNIUM; HARDNESS; ION EXCHANGE; POPULATION STATISTICS; ZIRCONIUM;

ANISOTROPY FACTORS; BOND STRENGTHS; BONDING NATURES; CHEMICAL BONDINGS; DENSITY OF STATES; DIBORIDES; ELASTIC ANISOTROPIES; ELASTIC PROPERTIES; EXPERIMENTAL DATUMS; FINITE STRAINS; FIRST PRINCIPLES; FIRST PRINCIPLES CALCULATIONS; HARDNESS PREDICTIONS; METALLIC BONDS; MULLIKEN POPULATIONS; POLYCRYSTALLINE AGGREGATES; PSEUDOGAP; PSEUDOPOTENTIAL CALCULATIONS; SHEAR MODULUS; STRUCTURE CALCULATIONS;

ELASTIC CONSTANTS;

EID: 55649122557     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2008.04.002     Document Type: Article

References (59)

1. Yamada-Takamura Y., Wang Z.T., Fujikawa Y., Sakurai T., Xue Q.K., Tolle J., Liu P.L., Chizmeshya A.V.G., Kouvetakis J., and Tsong I.S.T. Phys. Rev. Lett. 95 (2005) 266105
2. Ihara H., Hirabayashi M., and Nakagawa H. Phys. Rev. B. 16 (1977) 726
3. Johnson D.L., Harmon B.N., and Liu S.H. J. Chem. Phys. 73 (1980) 1898
4. Switendick A.C. Boron-Rich Solids (1991), AIP, Albuquerque, NM (USA)
5. de la Mora P., Castro M., and Tavizon G. J. Solid. State Chem. 169 (2002) 168
6. Shein I.R., and Ivanovskii A.L. Phys. Solid. State 44 (2002) 1833
7. Rosner H., An J.M., Pickett W.E., and Drechsler S.L. Phys. Rev. B 66 (2002) 024521
8. Vajeeston P., Ravindran P., Ravi C., and Asokamani R. Phys. Rev. B 63 (2001) 045115
9. Burdett J.K., Canadell E., and Miller G.J. J. Am. Chem. Soc. 108 (1986) 6561
10. Mahmud S.T., Islam A.K.M.A., and Islam F.N. J. Phys. Condens. Mater. 16 (2004) 2335
11. Milman V., Winkler B., and Probert M.I.J. J. Phys. Condens. Mater. 17 (2005) 2233
12. Epel'baum V.A., and Gurevich M.A. Zh. Fiz. Khimii. 32 (1958) 2274
13. Kugai L.N. Inorg. Mater. 8 (1972) 669
14. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
15. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
16. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
17. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
18. Ceperley D.M., and Alder B.J. Phys. Rev. Lett. 45 (1980) 566
19. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
20. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
21. Segall M.D., Pickard C.J., Shah R., and Payne M.C. Mol. Phys. 89 (1996) 571
22. Segall M.D., Shah R., Pickard C.J., and Payne M.C. Phys. Rev. B 54 (1996) 16317
23. Zhang L., Ahsbahs H., and Kutoglu A. Phys. Chem. Miner. 25 (1998) 301
24. Milman V., and Warren M.C. J. Phys. Condens. Mater. 13 (2001) 5585
25. Milman V., and Warren M.C. J. Phys. Condens. Mater. 13 (2001) 241
26. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. J. Phys. Condens. Mater. 14 (2002) 2717
27. Materials Studio 2005, Version 3.2, Accelrys Inc., San Diego, CA.
28. Islam F.N., and Islam A.K.M.A. Physica C 426 (2005) 464
29. Schneider Jr. J.S. ASM Engineering Materials Hand Book (1991), ASM International, Metals Park, Ohio
30. Huber E.J., Head E.L., and Holley C.E. J. Phys. Chem. 68 (1964) 3040
31. Anishchik V.M., and Dorozhkin N.N. Phys. Status. Solidi. B 160 (1990) 173
32. Pasturel A., Colinet C., and Hicter P. Physica B 132 (1985) 177
33. Han Y.F., Dai Y.B., Shu D., Wang J., and Sun B.D. J. Alloy Compd. 438 (2007) 327
34. Tian D.C., and Wang X.B. J. Phys. Condens. Mater. 45 (1992) 8765
35. Juretschke H.J., and Steinitz R. J. Phys. Chem. Solids 4 (1958) 118
36. Cadeville M.C. J. Phys. Chem. Solids 27 (1966) 667
37. McHale A.E., McMurdie H.F., and Ondik H.M. Phase Diagrams for Ceramists: Borides, Carbides, and Nitrides (1994), American Ceramic Society, Westerville, Ohio
38. Mulliken R.S. J. Chem. Phys. 23 (1955) 1833
39. Perottoni C.A., Pereira A.S., and da Jornada J.A.H. J. Phys. Condens. Mater. 12 (2000) 7205
40. Birch F. J. Geophys. Res. 83 (1978) 1257
41. Born M. Proc. Cambridge Phil. Soc. 36 (1940) 160
42. Okamoto N.L., Kusakari M., Tanaka K., Inui H., Yamaguchi M., and Otani S. J. Appl. Phys. 93 (2003) 88
43. Wiley D.E., Manning W.R., and Hunter O. J. Less. Common. Met. 18 (1969) 149
44. Pereira A.S., Perottoni C.A., da Jornada J.A.H., Leger J.M., and Haines J. J. Phys. Condens. Mater. 14 (2002) 10615
45. Hill R. Proc. Phys. Soc. A Lond. 5 (1952) 349
46. Voigt W. Lehrbuch der Kristallphysik (1966), Johnson Reprint, New York
47. Reuss A. Z. Angew. Math. Mech. 9 (1929) 49
48. Ravindran P., Fast L., Korzhavyi P.A., Johansson B., Wills J., and Eriksson O. J. Appl. Phys. 84 (1998) 4891
49. Wang J., Zhou Y., Liao T., and Lin Z. Appl. Phys. Lett. 89 (2006) 021917
50. Spoor P.S., Maynard J.D., Pan M.J., Green D.J., Hellmann J.R., and Tanaka T. Appl. Phys. Lett. 70 (1997) 1959
51. Wang J.Y., and Zhou Y.C. Phys. Rev. B 69 (2004) 144108
52. Nye J.F. Physical Properties of Crystals (1992), Clarendon Press, Oxford
53. Schreiber E., Anderson O.L., and Soga N. Elastic Constants and their Measurement (1974), McGraw-Hill, New York
54. Gao F.M., He J.L., Wu E.D., Liu S.M., Yu D.L., Li D.C., Zhang S.Y., and Tian Y.J. Phys. Rev. Lett. 91 (2003) 015502
55. Gao F.M. Phys. Rev. B 73 (2006) 132104
56. Chamberlain A.L., Fahrenholtz W.G., Hilmas G.E., and Ellerby D.T. J. Am. Ceram. Soc. 87 (2004) 1170
57. Cutler R.A. Engineering Properties of Borides (1991), ASM International, Metals Park, Ohio
58. Samsonov G.V., and Vinitskii I.M. Handbook of Refractory Compounds (1980), IFI/Plenum, New York
59. Post B., Glaser F.W., and Moskowitz D. Acta Metall. 2 (1954) 20