Mg-TM-H (TM=Sc, Ti, V, Y, Zr, Nb)晶体形成能力和电子性能

邓永和; 刘京铄

doi:10.7498/aps.60.117102

摘要

基于密度泛函理论的第一性原理的Vienna Ab initio Simulation Package (VASP)软件系统研究了Mg7TMH16 (TM=Sc, Ti, V, Y, Zr, Nb)的晶体结构和电子性能. 分析了结合能和形成焓,计算得到的结合能显示Mg7TiH16和Mg7NbH16的稳定性最强,形成焓的变化表明Mg7TMH16具有比MgH2更低的分解温度,电子态密度显示Mg7TMH16表现出明显的金属特性.

关键词:

Abstract

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.

Keywords:

作者及机构信息

邓永和¹,
刘京铄²

1.
湖南工程学院理学院, 湘潭 411104;

2.
湖南工程学院应用技术学院, 湘潭 411104

基金项目: 国家自然科学基金(批准号: 50971058)和湖南省教育厅优秀青年基金(批准号: 09B021,10B022)资助的课题.

Authors and contacts

Deng Yong-He¹,
Liu Jing-Shuo²

1.
College of Science, Hunan Institute of Engineering, Xiangtan 411104, China;

2.
College of Application Technical, Hunan Institute of Engineering, Xiangtan 411104, China

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施引文献

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[11]
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[13]
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[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
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[18]
[19]	Liang G, Huot J, Boily S, Neste A V, Schulz R 1999 J. Alloys Compd. 292 247
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[21]
[22]
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[24]	Roennebro E, Kyoi D, Kitano A, Kitano Y, Sakai T 2005 J. Alloys Compd. 404-406 68
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[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 60 026103 ]
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[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
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[42]
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