Energetics and electronic properties of Mg7TMH16 (TM = Sc, Ti, V, Y, Zr, Nb): An ab initio study

Xiao XB; Zhang WB; Yu WY; Wang N; Tang BY

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Energetics and electronic properties of Mg7TMH16 (TM = Sc, Ti, V, Y, Zr, Nb): An ab initio study

机译：Mg7TMH16（TM = Sc，Ti，V，Y，Zr，Nb）的能量学和电子性质：从头算研究

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First-principles calculations have been performed on the face-centered cubic (FCC) magnesium-transition metal (TM) hydrides Mg7TMH16 (TM = Sc, Ti, V, Y, Zr, Nb). The cohesive energies are calculated to analyze the stability, and the obtained enthalpies of formation for hydrides Mg7TMH16 have been used to investigate the possible pathways of formation reaction. The calculated enthalpy changes show that the decomposition temperatures of Mg7TMH16 are lower than that of MgH2. The electronic densities of states reveal that all the hydrides studied here exhibit metallic characteristics. The bonding nature of Mg7TMH16 is investigated, showing stronger covalent bonding between TM and H than between Mg and H.

机译：已经对面心立方（FCC）镁过渡金属（TM）氢化物Mg7TMH16（TM = Sc，Ti，V，Y，Zr，Nb）进行了第一性原理计算。计算内聚能以分析稳定性，并使用所得的氢化物Mg7TMH16生成焓来研究可能的生成反应途径。计算出的焓变表明Mg7TMH16的分解温度低于MgH2的分解温度。态的电子密度表明，此处研究的所有氢化物均表现出金属特性。研究了Mg7TMH16的键合性质，显示TM和H之间的共价键比Mg和H之间的共价键强。

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《Physica, B. Condensed Matter》 |2009年第16期|共7页
作者
Xiao XB; Zhang WB; Yu WY; Wang N; Tang BY;
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正文语种 eng
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Ab initio calculations; Cohesive energy; Enthalpy of formation; Electronic structure;

机译：从头算;内聚能;形成焓;电子结构;

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1. Energetics and electronic properties of Mg7TMH16 (TM = Sc, Ti, V, Y, Zr, Nb): An ab initio study [J] . Xiao XB, Zhang WB, Yu WY, Physica, B. Condensed Matter . 2009,第16期

机译：Mg7TMH16（TM = Sc，Ti，V，Y，Zr，Nb）的能量学和电子性质：从头算研究
2. Ab initio studies of structural, elastic and electronic properties of ZrxNb1-xC and ZrxNb1-xN alloys [J] . Zaoui A, Kacimi S, Boukortt A, Physica, B. Condensed Matter . 2010,第1期

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Energetics and electronic properties of Mg7TMH16 (TM = Sc, Ti, V, Y, Zr, Nb): An ab initio study

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