收藏切换
First-Principles Study of the Dynamics in Face-Centered Cubic CeH9 and CeH10 under High Pressure
收藏切换
Xiaoxue WANG, Yuqing DING, Hui WANG*
Chinese Journal of High Pressure Physics | 2024, 38(2) : 020109-1 - 020109-7
Less
收藏切换
Chinese Journal of High Pressure Physics | 2024, 38(2): 020109-1-020109-7
• Topics on High Pressure Superconductivity •
First-Principles Study of the Dynamics in Face-Centered Cubic CeH9 and CeH10 under High Pressure
Full
Xiaoxue WANG, Yuqing DING, Hui WANG*
Affiliations
  • School of Physics and Electronic Engineering, Harbin Normal University, Harbin 150025, Heilongjiang, China
Published: 2024-04-05 doi: 10.11858/gywlxb.20230771
Outline
收藏切换

Rare-earth metal superhydrides have attracted much attention because of their high-temperature superconductivity. Since experimental measurements can only determine the structures of rare-earth metal atoms in the superhydrides, first-principles calculations have become an important complementary method for a comprehensive understanding on their structures and physical properties. In this work, the elasticity, lattice dynamics and proton dynamics properties of face-centered cubic CeH9 and CeH10 with different hydrogen contents but the same Ce lattice structure are investigated comparatively by first-principles calculations. The low hydrogen content is found to favor the elastic and phonon stabilization of face-centered cubic cerium superhydrides expanding to low pressures. At 100–140 GPa, CeH9 and CeH10 do not have significant proton diffusion at room temperature, but fully transform into the superionic state at 1500 K with diffusion coefficients of 1.6×10−4−1.2×10−4 cm2/s and 1.9×10−4−1.5×10−4 cm2/s; the diffusion coefficient is positively correlated with temperature and hydrogen content, but negatively correlated with pressure. The findings on the laws of pressure, temperature and hydrogen content affecting the structure and dynamics of cerium superhydrides are obtained, which can be used as a reference for the study of other superhydrides.

high pressure  /  superhydrides  /  dynamics  /  superionic states  /  first-principles
王晓雪, 丁雨晴, 王晖. 高压下面心立方CeH9和CeH10动力学性质的第一性原理研究. 高压物理学报, 2024 , 38 (2) : 020109-1 -020109-7 . DOI: 10.11858/gywlxb.20230771
Xiaoxue WANG, Yuqing DING, Hui WANG. First-Principles Study of the Dynamics in Face-Centered Cubic CeH9 and CeH10 under High Pressure[J]. Chinese Journal of High Pressure Physics, 2024 , 38 (2) : 020109-1 -020109-7 . DOI: 10.11858/gywlxb.20230771
Year 2024 volume 38 Issue 2
6
4
Cite this Article
BibTeX
Article Info
doi: 10.11858/gywlxb.20230771
  • Receive Date:2023-10-27
  • Online Date:2026-11-06
  • Published:2024-04-05
Article Data
Affiliations
History
  • Received:2023-10-27
  • Revised:2023-12-29
Affiliations
    School of Physics and Electronic Engineering, Harbin Normal University, Harbin 150025, Heilongjiang, China
References
Share
https://castjournals.cast.org.cn/joweb/gywlxb/EN/10.11858/gywlxb.20230771
Share to
QR

Scan QR to access full text

Cite this article
BibTeX
Citations
表12种不同金属材料的力学参数
科
Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)
属
Genus
种数
Number of
species
占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
关闭全屏
  • BibTeX
  • EndNote
  • RefWorks
  • TxT