Zero-Point Effects on Phase Transitions of Thorium Dihydride under High Pressure
文献类型：期刊论文
| 作者 | Zhang Chao; Guo Shuping; Jiang Hong; Zhong Guohua; Su Yuehua |
| 刊名 | Journal of Physical Chemistry C
 |
| 出版日期 | 2015 |
| 英文摘要 | The crystalline structures of thorium dihydride, ThH2, under pressure are investigated by using an unbiased structure searching method coupled with ab initio calculations. Three low-enthalpy phases are found as the thermodynamic ground states of ThH2 up to 200 GPa, including an experimentally observed I4/mmm phase and two newly predicted monoclinic phases (C2/m and C/2c phase). ThH2 is predicted to undergo I4/mmm →C2/m → C/2c phase transitions without zero-point (ZP) effects, whereas it directly transforms from the I4/mmm phase to the C2/c phase with ZP effects. Phonon calculations show that these competitive phases are thermodynamically stable. There is a strengthening of the metallic characters of the chemical bonding with increased pressure. Our results highlight the role of ZP effects in the high-pressure behaviors of metal hydrides and provide insight into further studies of other compounds containing light elements under pressure. |
| 收录类别 | SCI |
| 原文出处 | http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b03195 |
| 语种 | 英语 |
| 源URL | [http://ir.siat.ac.cn:8080/handle/172644/6571]  |
| 专题 | 深圳先进技术研究院_集成所 |
| 作者单位 | Journal of Physical Chemistry C |
| 推荐引用方式 GB/T 7714 | Zhang Chao,Guo Shuping,Jiang Hong,et al. Zero-Point Effects on Phase Transitions of Thorium Dihydride under High Pressure[J]. Journal of Physical Chemistry C,2015. |
| APA | Zhang Chao,Guo Shuping,Jiang Hong,Zhong Guohua,&Su Yuehua.(2015).Zero-Point Effects on Phase Transitions of Thorium Dihydride under High Pressure.Journal of Physical Chemistry C. |
| MLA | Zhang Chao,et al."Zero-Point Effects on Phase Transitions of Thorium Dihydride under High Pressure".Journal of Physical Chemistry C (2015). |
入库方式： OAI收割
来源：深圳先进技术研究院
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