The electronic, mechanical properties and theoretical hardness of chromium carbides by first-principles calculations

Journal of Alloys and Compounds

Volumn 509, Issue 17, 2011, Pages 5242-5249

  Li, Yefei ^a   Gao, Yimin ^a   Xiao, Bing ^b   Min, Ting ^a   Yang, Ying ^a   Ma, Shengqiang ^a   Yi, Dawei ^a  

^a XI'AN JIAOTONG UNIVERSITY   (China)

^b Tulane University   (United States)

Author keywords

Electronic structure; First principles calculations; Inorganic compounds; Mechanical properties; Stability

Indexed keywords

CHEMICAL BONDINGS; CHROMIUM CARBIDE; COVALENT BONDING; DENSITY OF STATE; ELASTIC ANISOTROPY; ELECTRON DENSITY DISTRIBUTION; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; GROUND STATE PROPERTIES; MULLIKEN ANALYSIS; PSEUDOPOTENTIAL METHOD; STRUCTURAL MATERIALS; SURFACE COATINGS; THEORETICAL HARDNESS;

CALCULATIONS; CARBIDES; CHEMICAL ANALYSIS; CHEMICAL BONDS; COATINGS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HARDNESS; INORGANIC COMPOUNDS; MECHANICAL PROPERTIES; STRUCTURAL PROPERTIES;

CHROMIUM;

EID: 79953231600     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2011.02.009     Document Type: Article

References (52)

1. S. Loubire, C. Laurent, J.P. Bonino, and A. Rousset Mater. Res. Bull. 30 1995 1535 1546
2. M. Cekada, P. Panjan, M. Macek, and P. Smid Surf. Coat. Technol. 151-152 2002 31 35
3. Y.N. Kok, and P.E. Hovsepian Surf. Coat. Technol. 201 2006 3596 3605
4. F.J. Cheng, Y.S. Wang, and T.G. Yang Mater. Charact. 59 2008 488 492
5. J.Y. Xie, N.X. Chen, L.D. Teng, and S. Seetharaman Acta Mater. 53 2005 5305 5312
6. R.G. Coltters, and G.R. Belton Metall. Mater. Trans. B 15 1984 517 521
7. S. Loubire, Ch. Laurent, J.P. Bonino, and A. Rousset J. Alloys Compd. 243 1996 59 66
8. R. Ebrahimi-Kahrizsangi, H.M. Zadeh, and V. Nemati Int. J. Refract. Met. Hard Mater. 28 2010 412 415
9. J. Romero, A. Lousa, E. Martínez, and J. Esteve Surf. Coat. Technol. 163-164 2003 392 397
10. K. Hirota, K. Mitani, M. Yoshinaka, and O. Yamaguchi Mater. Sci. Eng. A 399 2005 154 160
11. H. Kleykamp J. Alloys Compd. 321 2001 138 145
12. A. Inoue, and T. Masumoto Scripta Mater. 13 1979 711 715
13. E. Bouzy, E. Buer-Grosse, and G.L. Caër Philos. Mag. B 68 1993 619 638
14. B.X. Liu, and X.Y. Cheng J. Phys.: Condens. Matter 4 1992 L265 L268
15. C. Uebing, V. Scheuch, M. Kiskinova, and H.P. Bonzel Surf. Sci. 321 1994 89 99
16. J.O. Andersson Metall. Mater. Trans. A 19 1988 627 636
17. D. Music, U. Kreissig, R. Mertens, and J.M. Schneider Phys. Lett. A 326 2004 473 476
18. M.A. Konyaeva, and N.I. Medvedeva Phys. Solid State 51 2009 2084 2089
19. B. Xiao, J. Feng, C.T. Zhou, J.D. Xing, X.J. Xie, and Y.H. Chen Chem. Phys. Lett. 459 2008 129 132
20. A.V. dos Santos Physica B 387 2007 136 142
21. C.T. Zhou, B. Xiao, J. Feng, J.D. Xing, X.J. Xie, Y.H. Chen, and R. Zhou Comput. Mater. Sci. 45 2009 986 992
22. C. Jiang Appl. Phys. Lett. 92 2008 041909
23. K.O.E. Henriksson, N. Sandberg, and J. Wallenius Appl. Phys. Lett. 93 2008 191912
24. R. Berkane, J.C. Gachon, J. Charles, and J. Hertz Calphad 11 1987 375 382
25. M.D. Segall, J.D. Philip, M.J. Lindan, C.J. Probert, P.J. Pickard, S.J. Hasnip, M.C. Clark, and Payne J. Phys.: Condens. Matter 14 2002 2717 2744
26. A.E. Mattsson, P.A. Schultz, M.P. Desjarlais, T.R. Mattsson, and K. Leung Modell. Simul. Mater. Sci. Eng. 13 2005 R1 R13
27. L.Z. Cao, J. Shen, and N.X. Chen J. Alloys Compd. 336 2002 18 28
28. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188 5192
29. J.P. Perdew, K. Burke, and Y. Wang Phys. Rev. B 54 1996 16533 16539
30. B. Xiao, J.D. Xing, J. Feng, Y.F. Li, C.T. Zhou, W. Su, X.J. Xie, and Y.H. Cheng Physica B 403 2008 2273 2281
31. J. Glaser, R. Schmitt, and H.-J. Meyer Z. Naturforsch. B: Chem. Sci. 58 2003 929 933
32. L.D. Teng, K.G. Lu, R.E. Aune, and S. Seetharaman Metall. Mater. Trans. A 35 2004 3673 3680
33. M.A. Rouault, P. Herpin, and M.R. Fruchart Ann. Chim. 5 1970 461 470
34. H.L. Yakel Acta Crystallogr. B: Struct. Sci. 43 1987 230 238
35. W. Zhou, L.J. Liu, B.L. Li, P. Wu, and Q.G. Song Comput. Mater. Sci. 46 2009 921 931
36. Z.J. Wu, E.J. Zhao, H.P. Xiang, X.F. Hao, X.J. Liu, and J. Meng Phys. Rev. B 76 2007 054115
37. M. Nikolussi, S.L. Shang, T. Gressmann, A. Leineweber, E.J. Mittemeijer, Y. Wang, and Z.K. Liu Scripta Mater. 59 2008 814 817
38. J.H. Jang, I.G. Kim, and H.K.D.H. Bhadeshia Comput. Mater. Sci. 44 2009 1319 1326
39. Y. Yang, H. Lu, C. Yu, and J.M. Chen J. Alloys Compd. 485 2009 542 547
40. J.J. Gilman, and B.W. Roberts J. Appl. Phys. 32 1961 1405
41. Z.L. Liu, X.R. Chen, and Y.L. Wang Physica B 381 2006 139 143
42. Y.C. Liang, W.L. Guo, and Z. Fang Acta Phys. Sin. 56 2007 4847 4855
43. Y.F. Li, Y.M. Gao, B. Xiao, T. Min, Z.J. Fan, S.Q. Ma, and L.L. Xu J. Alloys Compd. 502 2010 28 37
44. S.I. Ranganathan, and M. Ostoja-Starzewski Phys. Rev. Lett. 101 2008 055504
45. https://www.memsnet.org/material/chromiumcarbidecr3c2bulk/.
46. R.C.D. Richardson Wear 10 1967 291 309
47. A. Šimnek Phys. Rev. B 75 2007 172108
48. W.B. Pearson The Crystal Chemistry and Physics of Metals and Alloys 1972 Wiley New York pp.151
49. http://en.wikipedia.org/wiki/Chromium.
50. A. Jellad, S. Labdi, and T. Benameur J. Alloys Compd. 483 2009 464 467
51. H. Motono, M. Yoshinaka, K. Hirota, and O. Yamaguchi J. Jpn. Soc., Powder Powder Metall. 50 2003 372 376
52. J. Esteve, J. Romero, M. Gómez, and A. Lousa Surf. Coat. Technol. 188-189 2004 506 510