High-pressure phases of lithium borohydride LiBH 4: A first-principles study

Physical Review B - Condensed Matter and Materials Physics

Volumn 86, Issue 6, 2012, Pages

  Yao, Yansun ^a   Klug, Dennis D ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84865099415     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.86.064107     Document Type: Article

References (58)

1. S. Orimo, Y. Nakamori, J. R. Eliseo, A. Züttel, and C. M. Jensen, Chem. Rev. CHREAY 0009-2665 10.1021/cr0501846 107, 4111 (2007). (Pubitemid 350054218)
2. A. Züttel, A. Borgschulte, and S. Orimo, Scr. Mater. SCMAF7 1359-6462 10.1016/j.scriptamat.2007.01.010 56, 823 (2007). (Pubitemid 46371490)
3. B. Sakintuna, F. Lamari-Darkrim, and M. Hirscher, Int. J. Hydrogen Energy 0360-3199 10.1016/j.ijhydene.2006.11.022 32, 1121 (2007). (Pubitemid 46777202)
4. L. George and S. K. Saxena, Int. J. Hydrogen Energy 0360-3199 10.1016/j.ijhydene.2010.03.078 35, 5454 (2010).
5. I. P. Jain, P. Jain, and A. Jain, J. Alloys Compd. JALCEU 0925-8388 10.1016/j.jallcom.2010.04.250 503, 303 (2010).
6. F. E. Pinkerton, G. P. Meisner, M. Meyer, M. Balogh, and M. Kundrat, J. Phys. Chem. B 1520-6106 10.1021/jp0455475 109, 6 (2005). (Pubitemid 40120934)
7. J. Vajo and S. Skeith, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp040769o 109, 3719 (2005).
8. M. Aoki, K. Miwa, T. Noritake, G. Kitahara, Y. Nakamori, S. Orimo, and S. Towata, Appl. Phys. A APAMFC 0947-8396 10.1007/s00339-004-3194-9 80, 1409 (2005). (Pubitemid 40661512)
9. J. Yang, A. Sudik, D. J. Siegel, D. Halliday, A. Drews, R. O. Carter, C. Wolverton, G. J. Lewis, J. W. A. Sachtler, J. J. Low, S. A. Faheem, D. A. Lesch, and V. Ozolins, Angew. Chem., Int. Ed. Engl. 1433-7851 10.1002/anie.200703756 47, 882 (2008). (Pubitemid 351160276)
10. C. W. F. T. Pistorius, Z. Phys. Chem. Neue Folge ZPCFAX 0942-9352 10.1524/zpch.1974.88.5-6.253 88, 253 (1974).
11. A. V. Talyzin, O. Andersson, B. Sundqvist, A. Kurnosov, and L. Dubrovinsky, J. Solid State Chem. JSSCBI 0022-4596 10.1016/j.jssc.2006.10.032 180, 510 (2007). (Pubitemid 46185414)
12. Y. Filinchuk, D. Chernyshov, A. Nevidomskyy, and V. Dmitriev, Angew. Chem., Int. Ed. Engl. 1433-7851 10.1002/anie.200704777 47, 529 (2008). (Pubitemid 351412335)
13. V. Dmitriev, Y. Filinchuk, D. Chernyshov, A. V. Talyzin, A. Dzwilewski, O. Andersson, B. Sundqvist, and A. Kurnosov, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.174112 77, 174112 (2008).
14. B. Sundqvist and O. Andersson, Int. J. Thermophys. IJTHDY 0195-928X 10.1007/s10765-009-0559-5 30, 1118 (2009).
15. H. Takamura, Y. Kuronuma, H. Maekawa, M. Matsuo, and S. Orimo, Solid State Ionics 0167-2738 10.1016/j.ssi.2010.02.011 192, 118 (2010).
16. S. Nakano, H. Fujihisa, H. Yamawaki, Y. Gotoh, and T. Kikegawa, Rev. High Pressure Sci. Technol. 0917-639X 10.4131/jshpreview.21.213 21, 213 (2011).
17. J. J. Gilman, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.26. 546 26, 546 (1971).
18. N. W. Ashcroft, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/16/ 14/003 16, S 945 (2004).
19. N. W. Ashcroft, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92. 187002 92, 187002 (2004).
20. N. W. Ashcroft, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.21. 1748 21, 1748 (1968).
21. J.-Ph. Soulié, G. Renaudin, R. Aerny, and K. Yvon, J. Alloys Compd. 0925-8388 10.1016/S0925-8388(02)00521-2 346, 200 (2002). (Pubitemid 35264372)
22. A. Züttel, S. Rentsch, P. Fischer, P. Wenger, P. Sudan, Ph. Mauron, and Ch. Emmenegger, J. Alloys Compd. 0925-8388 10.1016/S0925-8388(02)01253-7 356-357, 515 (2003).
23. M. R. Hartman, J. J. Rush, T. J. Udovic, R. C. Bowman, Jr., and S. J. Hwang, J. Solid State Chem. JSSCBI 0022-4596 10.1016/j.jssc.2007.01.031 180, 1298 (2007). (Pubitemid 46627725)
24. Y. Filinchuk, D. Chernyshov, and R. Cerny, J. Phys. Chem. C 1932-7447 10.1021/jp8025623 112, 10579 (2008).
25. Z. Aodziana and T. Vegge, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.145501 93, 145501 (2004).
26. A. Tekin, R. Caputo, and A. Züttel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.104.215501 104, 215501 (2010).
27. T. J. Frankcombe, G. J. Kroes, and A. Züttel, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2005.02.017 405, 73 (2005).
28. P. Vajeeston, P. Ravindran, A. Kjekshus, and H. Fjellvåg, J. Alloys Compd. 0925-8388 10.1016/j.jallcom.2004.06.058 387, 97 (2005).
29. R. Car and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471 55, 2471 (1985).
30. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/21/39/395502 21, 395502 (2009).
31. D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.41.7892 41, 7892 (1990).
32. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
33. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980);
34. ametrized by J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
35. P. Tangney and S. Scandolo, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1423331 116, 14 (2002). (Pubitemid 34061799)
36. S. Nosé, Mol. Phys. MOPHAM 0026-8976 10.1080/00268978400101201 52, 255 (1984).
37. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.558 47, 558 (1993).
38. P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
39. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
40. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
41. X. Gonze, J. M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J. Y. Raty, and D. C. Allan, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(02)00325-7 25, 478 (2002). (Pubitemid 35251749)
42. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.43.1993 43, 1993 (1991).
43. T. J. Marks and J. R. Kolb, Chem. Rev. CHREAY 0009-2665 10.1021/cr60306a004 77, 263 (1977).
44. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevB.86.064107 for thermal trajectories of the phases V and VI, phonon dispersions for the phase VI, structural parameters and enthalpies of the predicted polymeric structure.
45. R. Flacau, Y. Yao, D. D. Klug, S. Desgreniers, and C. I. Ratcliffe, Phys. Chem. Chem. Phys. 1463-9076 10.1039/c2cp40160f 14, 7005 (2012).
46. A. Cornish, J. Acta Metall. 0001-6160 10.1016/0001-6160(58)90075-0 6, 371 (1958).
47. W. Tremel, R. Hoffmann, and J. Silvestre, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00277a023 108, 5174 (1986).
48. R. Flacau, C. I. Ratcliffe, S. Desgrenier, Y. Yao, D. D. Klug, P. Pallister, I. L. Moudrakovski, and J. A. Ripmeester, Chem. Commun. 1359-7345 10.1039/c0cc03297b 46, 9164 (2010).
49. J. B. Neaton and N. W. Ashcroft, Nature 0028-0836 10.1038/22067 400, 141 (1999). (Pubitemid 29327537)
50. Y. Yao and D. D. Klug, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.1006508107 107, 20893 (2010).
51. H. W. Smith and W. N. Lipscomb, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1696820 43, 1060 (1965).
52. R. F. W. Bader, Atoms in Molecules-A Quantum Theory (Oxford University Press, Oxford, 1990).
53. W. Tang, E. Sanville, and G. Henkelman, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/21/8/084204 21, 084204 (2009).
54. Y. Liu, J. Hu, G. Wu, Z. Xiong, and P. Chen, J. Phys. Chem. C 1932-7447 10.1021/jp076349r 111, 19161 (2007).
55. K. Abe and N. W. Ashcroft, Phys. Rev. B 1098-0121 10.1103/PhysRevB.84. 104118 84, 104118 (2011).
56. Y. Yao and R. Hoffmann, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja2092568 133, 21002 (2011).
57. B. J. Duke, C. Liang, and H. F. III. Schaefer, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00008a015 113, 2884 (1991).
58. G. A. Olah, G. K. Surya Prakash, and G. Rasul, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.1204184109 109, 6825 (2012).