A computational method to identify interstitial sites in complex materials

Scripta Materialia

Volumn 58, Issue 9, 2008, Pages 739-742

  Jiang, Chao ^a   Maloy, S A ^a   Srinivasan, S G ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

First principle electron theory; Hydrogen storage; Interstitials; Point defects

Indexed keywords

COMPUTATIONAL COMPLEXITY; COMPUTATIONAL METHODS; HYDROGEN STORAGE; MOLECULAR INTERACTIONS; POINT DEFECTS;

ALPHA-URANIUM; FIRST-PRINCIPLE ELECTRON THEORY; INTERATOMIC INTERACTIONS; INTERSTITIALS;

MOLECULAR DYNAMICS;

EID: 40249118248     PISSN: 13596462     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.scriptamat.2007.12.021     Document Type: Article

References (19)

1. Hennig R.G., Trinkle D.R., Bouchet J., Srinivsan S.G., Albers R.C., and Wilkins J.W. Nature Mater. 4 (2005) 129
2. Lipson H., and Petch N. J. Iron Steel Inst. (London) 142 (1940) 95
3. Westlake D.G. J. Less-Common Met. 107 (1985) 189
4. Jacob I., Beeri O., and Elish E. J. Alloy Comp. 221 (1995) 129
5. Hume-Rothery W. The Structure of Metals and Alloys (1954), Institute of Metals, London
6. Jiang D.E., and Carter E.A. Phys. Rev. B 70 (2004) 064102
7. Becquart C.S., and Domain C. Phys. Rev. Lett. 97 (2006) 196402
8. Barrett C.S., Mueller M.H., and Hitterman R.L. Phys. Rev. 129 (1963) 625
9. Powell G.L., Harper W.L., and Kirkpatrick J.R. J. Less-Common Met. 172 (1991) 116
10. Kirkpatrick J.R., and Condon J.B. J. Less-Common Met. 172 (1991) 124
11. Taylor C.D., and Lillard R.S. Personal Communications (2007)
12. Fasiska E.J., and Jeffrey G.A. Acta Cryst. 19 (1965) 463
13. Wood I.G., Vocadlo L., Knight K.S., Dobson D.P., Marshall W.G., Price G.D., and Brodholt J. J. Appl. Cryst. 37 (2004) 82
14. Honeycombe R., and Bhadeshia H.K.D.H. Steels, Microstructure and Properties (1995), Edward Arnold, London
15. Kresse G., and Joubert J. Phys. Rev. B 59 (1999) 1758
16. Kresse G., and Furthmuller J. Phys. Rev. B 54 (1996) 11169
17. Kayser F.X., and Sumitomo Y. J. Phase Equil. 18 (1997) 458
18. Medvedeva N.I., Karkina L.E., and Ivanovskii A.L. Phys. Met. Metall. 96 (2003) 452
19. Jiang C. Acta Mater. 55 (2007) 4799