Theoretical study on the electronic properties and stabilities of low-index surfaces of WC polymorphs

Computational Materials Science

Volumn 50, Issue 3, 2011, Pages 939-948

  Li, Yefei ^a   Gao, Yimin ^a   Xiao, Bing ^b   Min, Ting ^a   Fan, Zijian ^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; Low index surfaces; Stability; Tungsten carbides

Indexed keywords

FIRST PRINCIPLES METHOD; FIRST-PRINCIPLES CALCULATION; LOW-INDEX SURFACES; STABLE SURFACES; SURFACE ENERGIES; THEORETICAL STUDY; THREE-LAYER;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; POLYMORPHISM; SURFACE CHEMISTRY; TUNGSTEN; TUNGSTEN CARBIDE;

DENSITY FUNCTIONAL THEORY;

EID: 78650708484     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2010.10.033     Document Type: Article

References (52)

1. Y. Torres, M. Anglada, and L. Llanes Int. J. Refract. Met. Hard Mater. 19 2001 341
2. U. Beste, T. Hartzell, H. Engqvist, and N. Axén Wear 249 2001 324
3. C. Karatas, B.S. Yilbas, A. Aleem, and M. Ahsan J. Mater. Process. Technol. 183 2007 234
4. A.S. Chaus, and M. Hudáková Wear 267 2009 1051
5. M. Pellizzari, D. Cescato, and M.G. De Flora Wear 267 2009 467
6. M. Wiefssner, M. Leisch, H. Emminger, and A. Kulmburg Mater. Charact. 59 2008 937
7. R.J. Colton, J.T.J. Huang, and J.W. Rabalais Chem. Phys. Lett. 34 1975 337
8. P.M. Stefan, M.L. Shek, I. Lindau, W.E. Spicer, L.I. Johansson, F. Herman, R.V. Kasowski, and G. Brogen Phys. Rev. B 29 1984 5423
9. P. Ronsheim, L.E. Toth, A. Mazza, and B. Mitrofanov J. Mater. Sci 16 1981 2665
10. A.Y. Liu, R.M. Wentzcovitch, and M.L. Cohen Phys. Rev. B 38 1988 9483
11. A.L. Ivanovskii, and N.I. Medvedeva Mendeleev Commun. 11 2001 10
12. D.L. Price, and B.R. Cooper Phys Rev. B 39 1989 4945
13. A. Antoni-Zdziobek, J.Y. Shen, and M. Durand-Charre Int. J. Refract. Met. Hard Mater. 26 2008 372
14. R.H. Willens, and E. Buchler Appl. Phys. Lett. 7 1967 25
15. M. Rajagopalan, P. Saigeetha, G. Kalpana, and B. Palanivel Jpn. J. Appl. Phys. 33 1994 1847
16. L.F. Mattheiss, and D.R. Hamann Phys. Rev. B 30 1984 1731
17. L.H. Bennett, J.R. Cuthill, A.J. McAlister, N.E. Erickson, and R.E. Watson Science 184 1974 563
18. R.B. Levy, and M. Boudart Science 181 1973 547
19. N. Gaston, and S. Hendy Catal. Today 146 2009 223
20. M. Christensen, and G. Wahnström Phys. Rev. B 67 2003 115415
21. D.J. Siegel, L.G. Hector Jr., and J.B. Adams Surf. Sci. 498 2002 321
22. H.W. Hugosson, O. Eriksson, U. Jansson, A.V. Ruban, P. Souvatzis, and I.A. Abrikosov Surf. Sci. 557 2004 243
23. W. Liu, X. Liu, W.T. Zheng, and Q. Jiang Surf. Sci. 600 2006 257
24. M.D. Segall, Philip J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, and M.C. Payne J. Phys.: Condens. Matter 14 2002 2717
25. A.E. Mattsson, P.A. Schultz, M.P. Desjarlais, Thomas R. Mattsson, and Kevin Leung Model. Simul. Mater. Sci. Eng. 13 2005 R1
26. L.Z. Cao, J. Shen, and N.X. Chen J. Alloy. Compd. 336 2002 18
27. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
28. J.P. Perdew, K. Burke, and Y. Wang Phys. Rev. B 54 1996 16533
29. T.H. Fischer, and J. Almlof J. Phys. Chem. 96 1992 9768
30. B. Pfrommer, G.M. Cote, S.G. Louie, and M.L. Cohen Comput. Phys. 131 1997 133
31. 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
32. A.S. Kurlov, and A.I. Gusev Russ. Chem. Rev. 75 2006 617
33. D.V. Suetin, I.R. Shein, and A.L. Ivanovskii J. Phys. Chem. Sol. 70 2009 64
34. Y.A. Chang, L.E. Toth, and Y.S. Tyan Metall. Mater. Trans. B 2 1971 315
35. D.V. Suetin, I.R. Shein, and A.L. Ivanovskii Phys. Stat. Sol. B 245 2008 1590
36. T. Sahraoui, A. Kellou, H.I. Faraoun, N. Fenineche, H. Aourag, and C. Coddet Mater. Sci. Eng. B 107 2004 1
37. R.R. Reeber, and K. Wang J. Am. Ceram. Soc. 82 1999 192
38. V.V. Brazhkin, A.G. Lyapin, and R.J. Hemley Philos. Mag. A 82 2002 31
39. G.V. Sin'ko, and N.A. Smirnow J. Phys.: Condens. Matter 14 2002 6989
40. O.L. Anderson J. Phys. Chem. Solids 24 1963 909
41. M. Nikolussi, S.L. Shang, T. Gressmann, A. Leineweber, E.J. Mittemeijer, Y. Wang, and Z.K. Liu Scripta Mater. 59 2008 814
42. J.H. Jang, I.G. Kim, and H.K.D.H. Bhadeshia Comput. Mater. Sci. 44 2009 1319
43. B. Xiao, J.D. Xing, J. Feng, C.T. Zhou, Y.F. Li, W. Su, X.J. Xie, and Y.H. Cheng J. Phys. D: Appl. Phys. 42 2009 115415
44. D. Music, U. Kreissig, R. Mertens, and J.M. Schneider Phys. Lett. A 326 2004 473
45. Y. Yang, H. Lu, C. Yu, and J.M. Chen J. Alloys. Compd. 485 2009 542
46. J.J. Gilman, and B.W. Roberts J. Appl. Phys. 32 1961 1405
47. Y.C. Liang, W.L. Guo, and Z. Fang Acta Phys. Sin. 56 2007 4847
48. Y. Duan Phys. Rev. B 77 2008 045332
49. J.C. Boettger Phys. Rev. B 49 1994 16798
50. V. Fiorentini, and M. Methfessel J. Phys.: Condens. Matter 8 1996 6525
51. K. Rapcewicz, B. Chen, B. Yakobson, and J. Bernholc Phys. Rev. B 57 1998 7281
52. W. Zhang, and J.R. Smith Phys. Rev. B 61 2000 16883