Theoretical study of disorder-order transition of sodium borohydride
文献类型：期刊论文
| 作者 | Dong, Ya-Ru1; Jiang, Zhen-Yi1; Zhang, Xiao-Dong1; Song, Qi1; Zhou, Bo1; Zhang, Zhi-Yong1,2 |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2016-11-01 |
| 卷号 | 124页码:87-91 |
| 关键词 | Disorder-order phase transition van der Waals interactions Rotational barriers |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2016.07.016 |
| 英文摘要 | The disorder-order phase transition of NaBH4 from the cubic to tetragonal structures has been studied based on density functional theory. The disordered high temperature phase is expressed as a statistical average of three substructures with a hypothesis that each BM tetrahedron has a fixed orientation. Our calculations show that the phase transition is mainly induced by synergic rotation of BH4- ion and the energy barrier is sensitive to volume change. We also investigated the role of van der Waals corrections in describing phase transition with DFT-D2 and vdW-DF methods. (C) 2016 Elsevier B.V. All rights reserved. |
| WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; HYDROGEN-STORAGE MATERIALS ; AUGMENTED-WAVE METHOD ; ALKALI BOROHYDRIDES ; MBH4 M ; PHASE-TRANSITIONS ; NABH4 ; NA ; NABD4 ; KBH4 |
| 资助项目 | National Natural Science Foundation of China[51572219] ; National Natural Science Foundation of China[11204239] ; National Natural Science Foundation of China[11447030] ; Natural Science Foundation of Shaanxi Province of China[2015JM1018] ; Natural Science Foundation of Shaanxi Province of China[2013JQ1018] ; Natural Science Foundation of Shaanxi Province of China[15JK1759] ; Natural Science Foundation of Shaanxi Province of China[15JK1714] ; Science Foundation of Northwest University of China[12NW06] |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000383827500011 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | National Natural Science Foundation of China ; Natural Science Foundation of Shaanxi Province of China ; Science Foundation of Northwest University of China |
| 源URL | [http://119.78.100.186/handle/113462/43273]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Jiang, Zhen-Yi |
| 作者单位 | 1.Northwest Univ, Inst Modern Phys, Xian 710069, Peoples R China 2.Stanford Univ, Stanford Res Comp Ctr, Stanford, CA 94305 USA |
| 推荐引用方式 GB/T 7714 | Dong, Ya-Ru,Jiang, Zhen-Yi,Zhang, Xiao-Dong,et al. Theoretical study of disorder-order transition of sodium borohydride[J]. COMPUTATIONAL MATERIALS SCIENCE,2016,124:87-91. |
| APA | Dong, Ya-Ru,Jiang, Zhen-Yi,Zhang, Xiao-Dong,Song, Qi,Zhou, Bo,&Zhang, Zhi-Yong.(2016).Theoretical study of disorder-order transition of sodium borohydride.COMPUTATIONAL MATERIALS SCIENCE,124,87-91. |
| MLA | Dong, Ya-Ru,et al."Theoretical study of disorder-order transition of sodium borohydride".COMPUTATIONAL MATERIALS SCIENCE 124(2016):87-91. |
入库方式： OAI收割
来源：近代物理研究所
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