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Superionicity in the hydrogen storage material Li2NH: Molecular dynamics simulations
Araujo, C. Moyses1; Blomqvist, Andreas1; Scheicher, Ralph H.1; Chen, Ping2,3,5; Ahuja, Rajeev1,4; Araujo; CM
关键词Ab Initio Calculations Bonds (Chemical) Hydrogen Storage Lithium Compounds Molecular Dynamics Method Order-disorder Transformations
刊名PHYSICAL REVIEW B
2009-05-01
DOI10.1103/PhysRevB.79.172101
79期:17页:172101-1-172101-4
收录类别SCI
文章类型Article
部门归属19
项目归属1901
产权排名3;4
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Condensed Matter
研究领域[WOS]Physics
关键词[WOS]AUGMENTED-WAVE METHOD ; CRYSTAL-STRUCTURE ; ENERGY ; DIFFRACTION ; WATER
英文摘要We have employed ab initio molecular dynamics simulations in an attempt to study a temperature-induced order-disorder structural phase transformation that occurs in Li2NH at about 385 K. A structural phase transition was observed by us in the temperature range 300-400 K, in good agreement with experiment. This transition is associated with a melting of the cation sublattice (Li+), giving rise to a superionic phase, which in turn is accompanied by an order-disorder transition of the N-H bond orientation. The results obtained here can contribute to a better understanding of the hydrogen storage reactions involving Li2NH and furthermore broaden its possible technological applications toward batteries and fuel cells.
语种英语
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WOS记录号WOS:000266501100001
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被引频次:17[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/102705
专题中国科学院大连化学物理研究所
通讯作者Araujo; CM
作者单位1.Uppsala Univ, Dept Phys & Mat Sci, Condensed Matter Theory Grp, SE-75121 Uppsala, Sweden
2.Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore
3.Dalian Inst Chem Phys, Dalian 116023, Peoples R China
4.Royal Inst Technol KTH, Dept Mat & Engn, SE-10044 Stockholm, Sweden
5.Natl Univ Singapore, Dept Chem, Singapore 117542, Singapore
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GB/T 7714
Araujo, C. Moyses,Blomqvist, Andreas,Scheicher, Ralph H.,et al. Superionicity in the hydrogen storage material Li2NH: Molecular dynamics simulations[J]. PHYSICAL REVIEW B,2009,79(17):172101-1-172101-4.
APA Araujo, C. Moyses.,Blomqvist, Andreas.,Scheicher, Ralph H..,Chen, Ping.,Ahuja, Rajeev.,...&CM.(2009).Superionicity in the hydrogen storage material Li2NH: Molecular dynamics simulations.PHYSICAL REVIEW B,79(17),172101-1-172101-4.
MLA Araujo, C. Moyses,et al."Superionicity in the hydrogen storage material Li2NH: Molecular dynamics simulations".PHYSICAL REVIEW B 79.17(2009):172101-1-172101-4.
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