First-principles study on electronic structure and elastic properties of hexagonal Zr2Sc

Physica B: Condensed Matter

Volumn 405, Issue 20, 2010, Pages 4294-4298

  Feng, Wenxia ^a   Cui, Shouxin ^a   Hu, Haiquan ^a   Feng, Peng ^b   Zheng, Ziye ^b   Guo, Yongxin ^b   Gong, Zizheng ^c  

^a LIAOCHENG UNIVERSITY   (China)

^b LIAONING UNIVERSITY   (China)

^c BEIJING INSTITUTE OF SPACECRAFT SYSTEM ENGINEERING   (China)

Author keywords

Brittle; Electronic structure; First principles; Zr2SC

Indexed keywords

BAND GAPS; BRITTLE; DENSITY OF STATE; ELASTIC PROPERTIES; EQUATION OF STATE; EXPERIMENTAL OBSERVATION; FERMI ENERGY; FIRST-PRINCIPLES; FIRST-PRINCIPLES PSEUDOPOTENTIAL CALCULATION; FIRST-PRINCIPLES STUDY; INTERNAL PARAMETERS; METALLIC BEHAVIORS; PRESSURE RANGES; PSEUDO-GAP; SHEAR MODULUS; ZR2SC;

ELASTICITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EQUATIONS OF STATE; FERMI LEVEL; FRACTURE MECHANICS; SCANDIUM;

ZIRCONIUM;

EID: 77956420046     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2010.07.029     Document Type: Article

References (28)

1. H. Kudielka, and H. Rohde Z. Kristallogr. Kristallgeom. Kristallphys. Kristallchem. 114 1960 447
2. S.R. Kulkarni, N.A. Phatak, S.K. Saxena, Y.W. Fei, and J.Z. Hu J. Phys. Condens. Matter 20 2008 135211
3. Y.L. Du, Z.M. Sun, H. Hashimoto, and W.B. Tian Phys. Lett. A 372 2008 5220
4. G. Hug Phys. Rev. B 74 2006 184113
5. A. Bouhemadou, and R. Khenata Phys. Lett. A 372 2008 6448
6. A. Djedid, S. Mabih, O. Abbes, and B. Abbar Physica B 404 2009 3475
7. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopolos Rev. Mod. Phys. 64 1992 1045
8. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
9. D.M. Ceperley, and B.J. Alder Phys. Rev. Lett. 45 1980 566
10. N. Troullier, and J.L. Martiins Phys. Rev. B 43 1991 1993
11. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
12. C.G. Broyden J. Inst. Math. Appl. 6 1970 222
13. R. Fletcher Comput. J. 13 1970 317
14. D. Goldfarb Math. Comput. 24 1970 23
15. D.F. Shanno Math. Comput. 24 1970 647
16. F.D. Murnaghan Finite Deformation of an Elastic Solid 1951 Wiley New York
17. F. Birch J. Geophys. Res. 83 1978 1257
18. B. Manoun, S.K. Saxena, H.P. Liermann, and R.P. Gulve Appl. Phys. Lett. 85 2004 1514
19. R.S. Kumar, S. Rekhi, A.L. Cornelius, and M.W. Barsoum Appl. Phys. Lett. 86 2005 111904
20. B. Manoun, S.K. Saxena, and M.W. Barsoum Appl. Phys. Lett. 86 2005 101906
21. B. Manoun, S.K. Saxena, T. El-Raghy, and M.W. Barsoum Appl. Phys. Lett. 88 2006 201902
22. Z.W. Wang, C.S. Zha, and M.W. Barsoum Appl. Phys. Lett. 85 2004 3453
23. S.F. Pugh Philos. Mag. 45 1954 823
24. I.N. Frantsevich, F.F. Voronov, S.A. Bokuta, in: I.N. Frantsevich (Ed.), Elastic Constants and Elastic Moduli of Metals and Insulators Handbook, Naukova Dumka, Kiev, 1983, pp. 60180.
25. D. Music, and J.M. Schneider J. Phys.: Condens. Matter 20 2008 055224
26. G.V. Sin'ko, and N.A. Smirnov J. Phys.: Condens. Matter 14 2002 6989
27. Y.X. Wang, M. Arai, and T. Sasaki Appl. Phys. Lett. 90 2007 061922
28. S.X. Cui, W.X. Feng, H.Q. Hu, Z.B. Feng, and Y.X. Wang Phys. Lett. A 373 2009 1693