Strain tuned dehydrogenation thermodynamics of magnesium based hydride: A first principle study

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成果类型：

期刊论文

作者：

Zhang, J.*;Mao, C.;Chen, J.;Long, C. G.;Tang, K.;...

通讯作者：

Zhang, J.

作者机构：

[Zhang, M. J.; Tang, K.; Mao, C.; Long, C. G.; Zhang, J.] Changsha Univ Sci & Technol, Educ Dept Hunan Prov, Key Lab Lightweight & Reliabil Technol Engn Vehic, Changsha 410114, Hunan, Peoples R China.

[Zhang, J.] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Peoples R China.

[Chen, J.; Zhang, J.] Changsha Univ Sci & Technol, Coll Hunan Prov, Key Lab Efficient & Clean Energy Utilizat, Changsha 410114, Hunan, Peoples R China.

[Peng, P.] Hunan Univ, Coll Mat Sci & Engn, Changsha 410082, Hunan, Peoples R China.

通讯机构：

[Zhang, J.] C

Changsha Univ Sci & Technol, Educ Dept Hunan Prov, Key Lab Lightweight & Reliabil Technol Engn Vehic, Changsha 410114, Hunan, Peoples R China.

语种：

英文

关键词：

Dehydrogenation thermodynamics;Electronic structure;First-principles calculations;Lattice strain;Magnesium based hydride

期刊：

计算材料学(英文)

ISSN：

2057-3960

年：

2015

卷：

105

页码：

71-74

DOI：

10.1016/j.commatsci.2015.04.026

基金类别：

National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [51401036]; Hunan Provincial Natural Science Foundation of ChinaNatural Science Foundation of Hunan Province [14JJ3086]; Research Foundation of Education Bureau of Hunan Province [12B001]; China Postdoctoral Science FoundationChina Postdoctoral Science Foundation [2013M531790]; Key Laboratory of Efficient and Clean Energy Utilization, College of Hunan Province [2015NGQ005]; Research Foundation of State Key Laboratory of powder metallurgy

机构署名：

本校为第一且通讯机构

院系归属：

汽车与机械工程学院

能源与动力工程学院

摘要：

To improve the dehydrogenation thermodynamics of magnesium based hydride, i.e. MgH2, it is essential to weaken its structural stability. From density functional theory calculations, we show that the crystal structure and dehydrogenation thermodynamics of MgH2 are sensitive to the applied lattice strain. The metastable tetragonal and even orthorhombic MgH2 phase form upon strain. Meanwhile, the hydrogen desorption enthalpy decreases substantially with increasing strain. Especially, the triaxial tensile strain is more conductive to improve the de...

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Strain tuned dehydrogenation thermodynamics of magnesium based hydride: A first principle study

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