Drastic changes of electronic, magnetic, mechanical and bonding properties in Zr2Co by hydrogenation

Intermetallics

Volumn 36, Issue , 2013, Pages 25-30

  Matar, Samir F ^a,b  

^a CNRS   (France)

^b UNIVERSITÉ DE BORDEAUX   (France)

Author keywords

A. Intermetallics; B. Bonding; B. Brittleness and ductility; C. Interstitial content; E. Electronic structure, calculation

Indexed keywords

BINARY INTERMETALLICS; BONDING PROPERTY; BRITTLENESS AND DUCTILITY; C. INTERSTITIAL CONTENT; CHEMICAL BONDINGS; ENERGY VOLUME; EQUATION OF STATE; FERROMAGNETIC GROUND STATE; HYDROGEN INSERTION; HYDROGEN ORDERING; NONMAGNETICS;

CHEMICAL BONDS; CRYSTALLOGRAPHY; ELECTRONIC STRUCTURE; FRACTURE MECHANICS; HYDROGEN; INTERMETALLICS;

ZIRCONIUM;

EID: 84873290099     PISSN: 09669795     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.intermet.2012.12.012     Document Type: Article

References (33)

1. W.E. Wallace, and L.M. Epstein J Chem Phys 35 1961 2238
2. W.L. Korst Acta Cryst 66 1962 370
3. D.M. Bailey, and J.F. Smith Acta Cryst 14 1961 1084
4. E.L. Semenova, and Y.V. Kudryavtsev J Alloys Compd 203 1994 165
5. G. Wiesinger, V. Paul-Boncour, S.M. Filipek, Ch. Reichl, I. Marchuk, and A. Percheron-Guégan J Phys Condens Matter 17 2005 893
6. M.E. Kirkpatrick, D.M. Bailey, and J.F. Smith Acta Cryst 115 1962 252
7. F. Bonhomme, K. Yvon, and M. Zolliker J Alloys Compd 199 1993 129
8. V. Paul-Boncour, and S.F. Matar Phys Rev B 70 2004 184435
9. S.F. Matar Prog Solid State Chem 38 2010 1 37
10. S.F. Matar, M. Nakhl, M. Zakhour, and N. Ouaini Lebanese Sci J 6 2005 107
11. S.F. Matar Chem Phys Lett 473 2009 61
12. P. Hohenberg, and W. Kohn Phys Rev B 136 1964 864
13. W. Kohn, and L.J. Sham Phys Rev A 140 1965 1133 [12]
14. P. Zolliker, K. Yvon, P. Fischer, and J. Schefer Inorg Chem 24 1985 4177
15. J. Zhang, D. Zhou, and J. Liu Trans Nonferrous Met Soc China 19 2009 205
16. G. Kresse, and J. Furthmüller Phys Rev B 54 1996 11169
17. G. Kresse, and J. Joubert Phys Rev B 59 1999 1758 http://cms.mpi.univie. ac.at/vasp/vasp/IBRION-5-IBRION-6.html
18. P.E. Blöchl Phys Rev B 50 1994 17953
19. J. Perdew, K. Burke, and M. Ernzerhof Phys Rev Lett 77 1996 3865
20. D.M. Ceperley, and B.J. Alder Phys Rev Lett 45 1980 566
21. W.H. Press, B.P. Flannery, S.A. Teukolsky, and W.T. Vetterling Numerical recipes 1986 Cambridge University Press New York
22. M. Methfessel, and A.T. Paxton Phys Rev B 40 1989 3616
23. A.R. Williams, J. Kübler, and C.D. Gelatt Phys Rev B 19 1979 6094
24. V. Eyert The augmented spherical wave method-a comprehensive treatment, lecture notes in physics 2007 Springer Heidelberg
25. R. Hoffmann Angew Chem Int Ed Engl 26 1987 846
26. F. Birch J Geophys Res 83 1978 1257
27. S.F. Matar Matériaux ultra-durs: concepts et Modélisations Série Techniques de l'ingénieur 2009 T. I. Sciences et Techniques Paris - AF 6630 (20pp)
28. S. Kamran, K. Chen, L. Chen, and L. Zhao J Phys Condens Matter 20 2008 085221
29. R. Bader Chem Rev 91 1991 893 http://theory.cm.utexas.edu/bader/
30. Web references for VASP and bader charge analysis: http://cms.mpi.univie. ac.at/vasp/vasp/Contents.html, http://theory.cm.utexas.edu/vtsttools/bader/vasp. php.
31. P. Mohn Magnetism in the solid state-an introduction, Springer Series M. Cardona, P. Fulde, K. von Klitzing, R. Merlin, H.J. Queisser, H. Störmer, Solid-state sciences 2003 Springer Heidelberg
32. J.F. Janak Phys Rev B 16 1977 255
33. S.F. Matar Prog Solid State Chem 40 2012 31