Crystal structures of calcium borohydride: theory and experiment

Journal of Physical Chemistry C

Volumn 113, Issue 8, 2009, Pages 3352-3358

  Majzoub, E H ^a   Ronnebro E ^b  

^a UNIVERSITY OF MISSOURI ST LOUIS   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOROHYDRIDE; DATA BASE STRUCTURES; DATABASE SEARCHING; DECOMPOSITION TEMPERATURES; DIFFRACTION PEAKS; DIFFRACTION SPECTRUM; ELEVATED TEMPERATURES; FIRST-PRINCIPLES CALCULATIONS; GROUND-STATE STRUCTURES; LOW ENERGIES; POWDER X-RAY DIFFRACTIONS; RIETVELD; SYNCHROTRON DIFFRACTIONS; SYNTHESIS TECHNIQUES; TOTAL FREE ENERGIES; X- RAY DIFFRACTIONS;

CALCIUM; CALCIUM ALLOYS; DIFFRACTION; EXPERIMENTS; FREE ENERGY; GROUND STATE; HYDROGEN; HYDROGEN STORAGE; METASTABLE PHASES; POLYMORPHISM; RIETVELD METHOD; RIETVELD REFINEMENT; SEARCH ENGINES; X RAY DIFFRACTION;

CRYSTAL SYMMETRY;

EID: 65249100264     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp8064322     Document Type: Article

References (37)

1. Li, H.-W.; Kickuchi, K.; Nakamori, Y.; Miwa, K.; Towata, S.; Orimo, S. Acta Mater. 2008, 56, 1342.
2. Rönnebro, E.; Majzoub, E. H. J. Phys. Chem. B 2007, 111, 12045.
3. Kim, J.-H.; Jin, S.-A.; Shim, J.-H.; Cho, Y. W. Scripta Mater. 2008, 58, 481.
4. Rönnebro, E., unpublished.
5. Her, J.-H.; Stephens, P. W.; Gao, Y.; Soloveichik, G. L.; Rijssenbeek, J.; Andrus, M.; Zhao, J.-C. Acta Cryst. B. 2007, 63, 561.
6. Cerny, R.; Filinchuk, Y.; Hagemann, H.; Yvon, K. Agnew. Chem. Int. Ed. 2007, 46, 5765.
7. Dai, B.; Sholl, D. S.; Johnson, K. J. Phys. Chem. C 2008, 112, 4391.
8. Ozolins, V.; Majzoub, E. H.; Wolverton, C. Phys. Rev. Lett. 2008, 100, 135501.
9. Miwa, K.; Aoki, M.; Noritake, T.; Ohba, N.; Nakamori, Y.; Towata, S. I.; Zuttel, A.; Orimo, S. I. Phys. Rev. B 2006, 74, 155122.
10. Riktor, M. D.; Sørby, M. H.; Chlopek, K.; Fichtner, M.; Bouchter, F.; Zuttel, A.; Hauback, B. C. J. Mater. Chem. 2007, 17, 4939.
11. Buchter, F.; Lodziana, Z.; Remhof, A.; Friedrichs, O.; Borgschulte, A.; Mauron, Ph.; Zuttel, A.; Sheptyakov, D.; Barkhordarian, G.; Bormann, R.; Chlopek, K.; Fichtner, M.; Sørby, M.; Riktor, M.; Hauback, B.; Orimo, S. J. Phys. Chem. B 2008, 112, 8042.
12. Chlopek, K.; Frommen, C.; Leon, A.; Zabara, O.; Fichtner, M. J. Mater. Chem. 2007, 17, 3496.
13. Cerny, R.; Favre-Nicolin, V. Powder Diffr. 2005, 4, 359.
14. Filinchuk, Y.; Rönnebro, E.; Chandra, D. Acta Mater. 2009, 57, 732.
15. Majzoub, E. H.; Ozolins, V. Phys. Rev. B 2008, 77, 104115.
16. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558.
17. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15.
18. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953.
19. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
20. Perdew, J. P. in Electronic Structure of Solids; Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991; Vol. 11.
21. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
22. Wolverton, C.; Ozolins, V.; Asta, M. Phys. Rev. B 2004, 69, 144109.
23. Murnaghan, F. D. Proc. Natl. Acad. Sci. 1944, 30, 244.
24. Wolverton, C.; Ozolins, V. Phys. Rev. B 2007, 75, 064101.
25. Vajeeston,a, P.; Ravindran, P.; Kjekshus, A.; Fjellvåg, H. Appl. Phys. Lett. 2006, 89, 071906.
26. Stokes, H. T.; Hatch, D. M. ISOTROPY; http://stokes.byu.edu/isotropy. html, June 2006.
27. Renaudin, G.; Gomes, S.; Hagemann, H.; Keller, L.; Yvon, K. J. Alloys Compd. 2004, 375, 98.
28. Werner, P.-E.; Eriksson, L.; Westdahl, M. J. Appl. Crystallogr. 1985, 18, 367; Program TREOR. .
29. Werner, P.-E. Ark. Kemi 1969, 31, 513; Program PIRUM..
30. Rodriguez-Carvajal, J., PROGRAM FullProf-2k (Version 3.00 - Nov2004-LLB JRC).
31. Wu, H.; Zhou, W.; Udovic, T. J.; Rush, J. J.; Yildirm, T. J. Alloy Comp. 2007, 436, 51.
32. Majzoub, E. H.; McCarty, K. F.; Ozolins, V. Phys. Rev. B 2005, 71, 024118.
33. Zarkevich, N. A.; Johnson, D. D. Phys. Rev. Lett. 2006, 97, 119601.
34. Ashcroft, N. W.; Mermin, N. D. Solid State Physics; Saunders College Publishing: Philadelphia, PA, 1976.
35. Clarke, D. R.; Kroll, M. C.; Kirchner, P. D.; Cook, R. F.; Hockey, B. J. Phys. Rev. Lett. 1988, 60, 2156.
36. Liu, L.; Liu, S.-E.; Guo, X.-Y.; Zhao, X.-D.; Yao, B.; Su, W.-H. J. Phys. Condens. Matter 2002, 14, 11157.
37. Wu, N. Q. J. Mater. Sci. Lett. 1997, 16, 1810.