First-principles investigations of F and Cl impurities in NaAlH4

Journal of Alloys and Compounds

Volumn 484, Issue 1-2, 2009, Pages 347-351

  Wilson Short, G B ^a   Janotti, A ^a   Peles, A ^a,b   Van de Walle, Chris G ^a  

^a University of California   (United States)

^b UNITED TECHNOLOGIES RESEARCH CENTER   (United States)

Author keywords

Computer simulations; Diffusion; Hydrogen absorbing materials; Point defects

Indexed keywords

BALL-MILLED; CHARGED DEFECTS; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES INVESTIGATIONS; FLUORINE SUBSTITUTION; FORMATION ENERGIES; HYDRIDE PHASIS; HYDROGEN ABSORBING MATERIALS; IMPURITIES IN; IMPURITY INCORPORATION; INTERSTITIAL DEFECTS; INTERSTITIALS; LARGE SIZES; MIGRATION BARRIERS;

CHLORINE; COMPUTATIONAL METHODS; DEFECTS; DENSITY FUNCTIONAL THEORY; DIFFUSION; FLUORINE; HYDROGEN; IMPURITIES; POINT DEFECTS; SODIUM; SODIUM COMPOUNDS; SOLID STATE PHYSICS;

COMPUTER SIMULATION;

EID: 69949108454     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2009.04.091     Document Type: Article

References (35)

1. Satyapal S., Petrovic J., Read C., Thomas G., and Ordaz G. Catal. Today 120 (2007) 246
2. Hauback B.C., Brinks H.W., Jensen C.M., Murphy K., and Maeland A.J. J. Alloys Compd. 358 (2003) 142
3. Bogdanovic̀ B., and Schwickardi M. J. Alloys Compd. 253-254 (1997) 1
4. Wang P., Kang X.-D., and Cheng H.M. J. Alloys Compd. 421 (2006) 217
5. Ozolins V., Majzoub E.H., and Udovic T.J. J. Alloys Compd. 375 (2004) 1
6. Gomes S., Renaudin G., Hagemann H., Yvon K., Sulic M.P., and Jensen C.M. J. Alloys Compd. 390 (2005) 305
7. Herberg J.L., Maxwell R.S., and Majzoub E.H. J. Alloys Compd. 417 (2006) 39
8. Majzoub E.H., Herberg J.L., Stumpf R., Spangler S., and Maxwell R.S. J. Alloys Compd. 394 (2005) 265
9. Yin L.-C., Wang P., Kang X.-D., Sun C.-H., and Chen H.-M. Phys. Chem. Chem. Phys. 9 (2007) 1499
10. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
11. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
12. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) 558
13. Kresse G., and Furthmüller J. Comp. Mater. Sci. 6 (1996) 15
14. Blöchl P.E. Phys. Rev. B 50 (1994) 17953
15. Peles A., and Van de Walle C.G. Phys. Rev. B 76 (2007) 214101
16. Peles A., Alford J.A., Ma Z., Yang L., and Chou M.Y. Phys. Rev. B 70 (2004) 165105
17. Van de Walle C.G., and Neugebauer J. J. Appl. Phys. 95 (2004) 3851
18. Rönnebro E., Noréus D., Kadir K., Reiser A., and Bogdanovic̀ B. J. Alloys Compd. 299 (2000) 101
19. Shull C.G., Wollan E.O., Morton G.A., and Davidson W.L. Phys. Rev. 73 (1948) 842
20. Peles A., and Van de Walle C.G. J. Alloys Compd. 446-447 (2007) 459
21. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
22. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
23. Lee B.-M., Jang J.-W., Shim J.-H., Cho Y.W., and Lee B.-J. J. Alloys Compd. 424 (2006) 370
24. Deshpande V. Acta Crystallogr. 14 (1961) 794
25. Barrett W.T., and Wallace W.E. J. Am. Chem. Soc. 76 (1954) 366
26. Brauer G. Z. Anorg. Allg. Chem. 242 (1939) 1
27. Qadra S.B., Skelton E.F., Nagumo M., Webb A.W., Lynch F.E., and Marmaro R.W. Phys. Rev. B 46 2 (1992) 1193
28. Gremaud R., Baldi A., Gonzalez-Silveira M., Dam B., and Griessen R. Phys. Rev. B 77 (2008) 144204
29. Siegel S. Acta Crystallogr. 9 (1956) 684
30. Troyanov S.I., Snigireva E.M., and Rybakov V.B. Zh. Neorg. Khim. 36 (1991) 1117
31. Colinet C., and Pasturel A. Intermetallics 10 (2002) 751
32. Ohnuma I., Fujita Y., Mitsui H., Ishikawa K., Kainmuma R., and Ishida K. Acta Mater. 48 (2000) 3113
33. Herzig C., Przeorski T., and Mishin Y. Intermetallics 7 (1999) 389
34. Wu J., Zheng S., and Li Z. Mater. Sci. Eng. A289 (2000) 246
35. Henkelmann G., and Joǹsson H. J. Chem. Phys. 113 (2000) 9978