Superionicity in the hydrogen storage material Li2NH: Molecular dynamics simulations
文献类型：期刊论文
| 作者 | Araujo, C. Moyses1; Blomqvist, Andreas1; Scheicher, Ralph H.1; Chen, Ping2,3,5; Ahuja, Rajeev1,4 |
| 刊名 | physical review b
 |
| 出版日期 | 2009-05-01 |
| 卷号 | 79期号:17页码:172101-1-172101-4 |
| 关键词 | ab initio calculations bonds (chemical) hydrogen storage lithium compounds molecular dynamics method order-disorder transformations |
| 产权排序 | 3;4 |
| 通讯作者 | araujo ; cm |
| 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. |
| 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 |
| 收录类别 | SCI |
| 原文出处 | false |
| 语种 | 英语 |
| WOS记录号 | WOS:000266501100001 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/102705]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 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.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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