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

doi:10.1088/1674-1056/acea68

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

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 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 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.

1. 2023-106103-SI.pdf(1152KB)

摘要/Abstract

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)

Fude Li(李福德), Hao Wang(王豪), Jinlong Li(李津龙), and Huayun Geng(耿华运). Prediction of superionic state in LiH₂ at conditions enroute to nuclear fusion[J]. 中国物理B, 2023, 32(10): 106103-106103.

Fude Li(李福德), Hao Wang(王豪), Jinlong Li(李津龙), and Huayun Geng(耿华运). Prediction of superionic state in LiH₂ at conditions enroute to nuclear fusion[J]. Chin. Phys. B, 2023, 32(10): 106103-106103.

参考文献

[1] Lindl J D, McCrory R L and Campbell E M 1992 Phys. Today 45 32
[2] Fasel D and Tran M Q 2005 Fusion Eng. Des. 75 1163
[3] Pfalzner S 2006 An Introduction to Inertial Confinement Fusion (Boca Raton: CRC Press) p. 16
[4] Chen Y M, Chen X R, Wu Q, Geng H Y, Yan X Z, Wang Y X and Wang Z W 2016 J. Phys. D: Appl. Phys. 49 355305
[5] Chen Y M, Geng H Y, Yan X Z, Sun Y, Wu Q and Chen X 2017 Inorg. Chem. 56 3867
[6] Cowley S C 2016 Nat. Phys. 12 384
[7] Zurek E, Hoffmann R, Ashcroft N W, Oganov A R and Lyakhov A O 2009 Proc. Natl. Acad. Sci. USA 106 17640
[8] Hohenberg P and Kohn W 1964 Phys. Rev. B 136 B864
[9] Kohn W and Sham L J 1965 Phys. Rev. A 140 A1133
[10] Yan X Z 2021 Personal communication January 31 2021
[11] Howie R T, Narygina O, Guillaume C L, Evans S and Gregoryanz E 2012 Phys. Rev. B 86 064108
[12] Kuno K, Matsuoka T, Nakagawa T, Hirao N, Ohishi Y, Shimizu K, Takahama K, Ohta K, Sakata M, Nakamoto Y and Kume T 2015 High Press. Res. 35 16
[13] Pépin C, Loubeyre P, Occelli F and Dumas P 2015 Proc. Natl. Acad. Sci. USA 112 7673
[14] Matsuoka T, Kuno K, Ohta K, Sakata M, Nakamoto Y, Hirao N, Ohishi Y, Shimizu K, Kume T and Sasaki S 2017 J. Raman Spectrosc. 48 1222
[15] Ashcroft N W 1968 Phys. Rev. Lett. 21 1748
[16] McMahon J M and Ceperley D M 2011 Phys. Rev. Lett. 106 165302
[17] Geng H Y, Song H X, Li J F and Wu Q 2012 J. Appl. Phys. 111 063510
[18] Ashcroft N W 2004 Phys. Rev. Lett. 92 187002
[19] Somayazulu M, Ahart M, Mishra A K, Geballe Z M, Baldini M, Meng Y, Struzhkin V V and Hemley R J 2019 Phys. Rev. Lett. 122 027001
[20] Grochala W and Edwards P P 2004 Chem. Rev. 104 1283
[21] Allen M P and Tildesley D J 1991 Computer Simulation of Liquids (New York: Oxford university press) p. 398
[22] Parrinello M and Rahman A 1980 Phys. Rev. Lett. 45 1196
[23] Parrinello M and Rahman A 1981 J. Appl. Phys. 52 7182
[24] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[25] Dion M, Rydberg H, Schröder E, Langreth D C and Lundqvist B I 2004 Phys. Rev. Lett. 92 246401
[26] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[27] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[28] Nosé S 1984 J. Chem. Phys. 81 511
[29] Nosé S 1991 Prog. Theor. Exp. Phys. 103 1
[30] Hoover W G 1985 Phys. Rev. A 31 1695
[31] Wang H, Gan Y, Geng H Y and Chen X R 2022 Comput. Phys. Commun. 281 108495
[32] Belonoshko A B, Skorodumova N V, Rosengren A and Johansson B 2006 Phys. Rev. B 73 012201
[33] Geng H Y and Wu Q 2016 Sci. Rep. 6 36745
[34] Geng H Y, Hoffmann R and Wu Q 2015 Phys. Rev. B 92 104103
[35] Hull S 2004 Rep. Prog. Phys. 67 1233
[36] Boyce J B and Huberman B A 1979 Phys. Rep. 51 189
[37] Geng H Y, Wu Q, Marqués M and Ackland G J 2019 Phys. Rev. B 100 134109
[38] Ogitsu T, Schwegler E, Gygi F and Galli G 2003 Phys. Rev. Lett. 91 175502
[39] Duan D, Liu Y, Ma Y, Shao Z, Liu B and Cui T 2017 Natl. Sci. Rev. 4 121
[40] Norman G E and Saitov I M 2017 Doklady Phys. 62 294
[41] Pierleoni C, Holzmann M and Ceperley D M 2018 Contrib. Plasma Phys. 58 99
[42] Mouhat F and Coudert F X 2014 Phy. Rev. B 90 224104

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

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

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