中国物理B ›› 2023, Vol. 32 ›› Issue (10): 106103-106103.doi: 10.1088/1674-1056/acea68

• • 上一篇    下一篇

Prediction of superionic state in LiH2 at conditions enroute to nuclear fusion

Fude Li(李福德)1, Hao Wang(王豪)1, Jinlong Li(李津龙)1, and Huayun Geng(耿华运)1,2,†   

  1. 1 National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, CAEP, Mianyang 621900, China;
    2 HEDPS, Center for Applied Physics and Technology, and College of Engineering, Peking University, Beijing 100871, China
  • 收稿日期:2023-05-20 修回日期:2023-07-11 接受日期:2023-07-26 出版日期:2023-09-21 发布日期:2023-10-08
  • 通讯作者: Huayun Geng E-mail:s102genghy@caep.cn
  • 基金资助:
    Project supported by the National Key Research and Development Program of China (Grant No. 2021YFB3802300), the National Natural Science Foundation of China (Grant No. 11672274), and the NSAF (Grant No. U1730248). Part of the computation was performed using the supercomputer at the Center for Computational Materials Science (CCMS) of the Institute for Materials Research (IMR) at Tohoku University of Japan.

Prediction of superionic state in LiH2 at conditions enroute to nuclear fusion

Fude Li(李福德)1, Hao Wang(王豪)1, Jinlong Li(李津龙)1, and Huayun Geng(耿华运)1,2,†   

  1. 1 National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, CAEP, Mianyang 621900, China;
    2 HEDPS, Center for Applied Physics and Technology, and College of Engineering, Peking University, Beijing 100871, China
  • Received:2023-05-20 Revised:2023-07-11 Accepted:2023-07-26 Online:2023-09-21 Published:2023-10-08
  • Contact: Huayun Geng E-mail:s102genghy@caep.cn
  • Supported by:
    Project supported by the National Key Research and Development Program of China (Grant No. 2021YFB3802300), the National Natural Science Foundation of China (Grant No. 11672274), and the NSAF (Grant No. U1730248). Part of the computation was performed using the supercomputer at the Center for Computational Materials Science (CCMS) of the Institute for Materials Research (IMR) at Tohoku University of Japan.

RichHTML

0

PDF (PC)

111

赞

补充材料

1

摘要： Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond LiH has mostly focused on the low-temperature regime. Here, we use density functional theory and ab initio molecular dynamics simulations to investigate the behavior of LiH2, a hydrogen-rich compound, near its melting point. Our study is particularly relevant to the low-pressure region of the compression pathway of lithium hydrides toward fusion. We discovered a premelting superionic phase transition in LiH2 that has significant implications for its mass transportation, elastic properties, and sound velocity. The theoretical boundary for the superionic transition and melting temperature was then determined. In contrast, we also found that the primary compound of lithium hydrides, LiH, does not exhibit a superionic transition. These findings have important implications for optimizing the compression path to achieve the ignition condition in inertial confinement fusion research, especially when lithium tritium-deuteride (LiTD) is used as the fuel.

关键词: lithium polyhydrides, high pressure and high temperature, superionic state, phase transition

Abstract: Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond LiH has mostly focused on the low-temperature regime. Here, we use density functional theory and ab initio molecular dynamics simulations to investigate the behavior of LiH2, a hydrogen-rich compound, near its melting point. Our study is particularly relevant to the low-pressure region of the compression pathway of lithium hydrides toward fusion. We discovered a premelting superionic phase transition in LiH2 that has significant implications for its mass transportation, elastic properties, and sound velocity. The theoretical boundary for the superionic transition and melting temperature was then determined. In contrast, we also found that the primary compound of lithium hydrides, LiH, does not exhibit a superionic transition. These findings have important implications for optimizing the compression path to achieve the ignition condition in inertial confinement fusion research, especially when lithium tritium-deuteride (LiTD) is used as the fuel.

Key words: lithium polyhydrides, high pressure and high temperature, superionic state, phase transition

中图分类号:  (Crystal stoichiometry)

  • 61.50.Nw
62.50.-p (High-pressure effects in solids and liquids) 82.33.Pt (Solid state chemistry)