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Theoretical studies of structures, cohesive energies,reaction enthalpies and densities of states (DOSs) of Mg7TMH16 (TM=Sc, Ti, V, Y, Zr, Nb) compounds are performed using the first-principles method based on the density functional theory in the generalized gradient approximation. The cohesive energies are calculated to analyze the stability, and the formation abilities of Mg7TiH16 and Mg7NbH16 are stronger than others. The obtained formation enthalpy for hydride Mg7TMH16 is used to investigate the possible pathways of formation reaction. The calculated formation enthalpy changes show that the decomposition temperature of Mg7TMH16 is lower than that of MgH2. The electronic DOSs reveal that all the hydrides studied here exhibit metallic characteristics.
[1] Orimo S, Fujii H, Ikeda K 1997 Acta Mater. 45 331
[2] Gaoto Y, Kakuta H, Kamegawa A, Takamura H, Okada M 2005 J. Alloys. Comp. 404-406 448
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[32] [33] Deng Y H, Yin F E, Rong Q Y 2010 Scientia Sinica Physics, Mechanica Astronomica 40 213(in Chinese) [邓永和、尹凤娥、容青艳 2010 中国科学、物理学、力学、天文学 40 213 ]
[34] [35] Murnaghan F D 1944 Proceedings of the National Academy of Sciences 30 244
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[40] Vajeeston P, Ravindran P, Kjekshus A, Fjellvg H 2006 Appl. Phys. Lett. 89 071906
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[44] [45] Vajeeston P, Ravindran P, Kjekshus A, Fjellvg H 2008 J. Alloys Compd. 450 327
[46] [47] Velikokhatnyi O I, Kumta P N 2007 Mater. Sci. Eng. B 140 114
[48] Alapati S V, Johnson J K, Sholl D S 2006 J. Phys. Chem. B 110 8769
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[1] Orimo S, Fujii H, Ikeda K 1997 Acta Mater. 45 331
[2] Gaoto Y, Kakuta H, Kamegawa A, Takamura H, Okada M 2005 J. Alloys. Comp. 404-406 448
[3] [4] [5] Higuchi K, Yamamoto K, Kajioka H, Toiyama K, Honda M, Orimo S, Fujii H 2002 J. Alloys. Comp. 330-332 526
[6] Dehouche Z, Goyette J, Bose T K, Huot J, Schulz R 2001 Nano Lett. 1 175
[7] [8] [9] Shang C X, Bououdina M, Song Y, Guo Z X 2004 Int. J. Hydrogen Energy 29 73
[10] Charbonnier J, Rango P de, Fruchart D, Miraglia S, Pontonnier L, Rivoirard S, Skryabina N, Vulliet P 2004 J. Alloys Compd. 383 205
[11] [12] Barkhordarian G, Klassen T, Bormann R 2006 J. Phys. Chem. B 110 11020
[13] [14] [15] Yao X D, Wu C Z, Du A J, Lu G Q, Cheng H M, Smith S C, Zou J, He Y H 2006 J. Phys. Chem. B 110 11697
[16] [17] Hanada N, Ichikawa T, Fujii H 2005 J. Phys. Chem. B 109 7188
[18] [19] Liang G, Huot J, Boily S, Neste A V, Schulz R 1999 J. Alloys Compd. 292 247
[20] Liang G, Huot J, Boily S, Neste A V, Schulz R 1999 J. Alloys Compd. 291 295
[21] [22] [23] Kyoi D, Sato T, Roennebro E, Kitamura N, Ueda A, Ito M, Katsuyama S, Hara S, Norus D, Sakai T 2004 J. Alloys Compd. 372 213
[24] Roennebro E, Kyoi D, Kitano A, Kitano Y, Sakai T 2005 J. Alloys Compd. 404-406 68
[25] [26] [27] Kyoi D, Kitamura N, Tanaka H, Ueda A, Tanase S, Sakai T 2007 J. Alloys Compd. 428 268
[28] [29] Deng Y H 2010 Chin. Phys. B 19 017301
[30] [31] Zhang H, Xiao M Z, Zhang G Y, Lu G X, Zhu S L 2011 Acta Phys. Sin. 60 026103(in Chinese) [张 辉、肖明珠、张国英、路广霞、朱圣龙 2011 物理学报 60 026103 ]
[32] [33] Deng Y H, Yin F E, Rong Q Y 2010 Scientia Sinica Physics, Mechanica Astronomica 40 213(in Chinese) [邓永和、尹凤娥、容青艳 2010 中国科学、物理学、力学、天文学 40 213 ]
[34] [35] Murnaghan F D 1944 Proceedings of the National Academy of Sciences 30 244
[36] Smithson H, Marianetti C A, Morgan D,Ven A V, Predith A, Ceder G 2002 Phys. Rev. B 66 144107
[37] [38] [39] Vajeeston P, Ravindran P, Fjellvag H 2008 Inorg. Chem. 47 508
[40] Vajeeston P, Ravindran P, Kjekshus A, Fjellvg H 2006 Appl. Phys. Lett. 89 071906
[41] [42] [43] Sahu B R 1997 Mater. Sci. Eng. B 49 74
[44] [45] Vajeeston P, Ravindran P, Kjekshus A, Fjellvg H 2008 J. Alloys Compd. 450 327
[46] [47] Velikokhatnyi O I, Kumta P N 2007 Mater. Sci. Eng. B 140 114
[48] Alapati S V, Johnson J K, Sholl D S 2006 J. Phys. Chem. B 110 8769
[49] [50] Bowman Jr R C 1971 J. Phys. Chem. 75 1251
[51] [52] [53] Khowash P K, Rao B K, McMullen T, Jena P 1997 Phys. Rev. B 55 1454
[54] [55] [56] [57] [58] [59] [60] [61] [62] [63] [64] [65] [66] [67] [68] [69] [70] [71] [72] [73] [74] [75] [76] [77] [78] [79] [80] [81] [82] [83] [84] [85] [86] [87] [88] [89] [90] [91] [92] [93] [94] [95] [96] [97] [98] [99] [100] [101] [102] [103] [104] [105]
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