非静水压强下固体分子氢的结构与电子性质演化

宋贤齐; 刘畅; 刘子恺; 王建云; 李全

doi:10.11858/gywlxb.20230720

非静水压强下固体分子氢的结构与电子性质演化

doi: 10.11858/gywlxb.20230720

宋贤齐^{1, 2,},
刘畅^{1, 2},
刘子恺^{1, 2},
王建云^{1, 2,*, ,},
李全^{1, 2,*, ,}

1.
吉林大学物理学院物质模拟方法与软件教育部重点实验室, 吉林长春　130012
2.
吉林大学物理学院超硬材料国家重点实验室, 吉林长春　130012

基金项目: 国家自然科学基金（T2325013，52288102，52090024，12074140，12202158）；国家重点研发计划（2021YFA1400503，2018YFA0703404）；中国博士后科学基金（2023M731296）

详细信息

作者简介:
宋贤齐（1994－），男，博士，主要从事极端高压下计算凝聚态物理研究.E-mail：sxq@calypso.cn

通讯作者:
王建云（1992－），女，硕士，工程师，主要从事极端高压下计算凝聚态物理研究.E-mail：wjy@calypso.cn

李　全（1980－），男，博士，教授，主要从事极端高压下计算凝聚态物理研究.E-mail：liquan777@jlu.edu.cn

中图分类号: O521.2
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出版历程
- 收稿日期: 2023-08-16
- 修回日期: 2023-09-01
- 网络出版日期: 2023-10-09
- 刊出日期: 2023-11-07

Structural and Electronic Properties of Solid Hydrogen at Non-Hydrostatic Pressures

SONG Xianqi^{1, 2
,},
LIU Chang^{1, 2},
LIU Zikai^{1, 2},
WANG Jianyun^{1, 2,*
, ,},
LI Quan^{1, 2,*
, ,}

1.
Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, Jilin, China
2.
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, Jilin, China

摘要

摘要: 固体氢金属化所需的压强超过400 GPa，这种超高压条件给固体氢的实验制备和表征带来了极大的挑战。为此，利用第一性原理计算方法，系统研究了固体分子氢在非静水压强下的结构和物性演化。研究发现，在非静水高压条件下，固体分子氢具有良好的结构稳定性。非静水压条件将导致固体氢晶格的对称性破缺和电荷的重新分布，使固体分子氢在较低压强下（如压强低于300 GPa）转变为金属和超导体。据此提出了引入各向异性非静水压环境从而在较低压强下获得金属氢和高温超导氢的新思路。
- 非静水压 /
- 金属氢 /
- 超导体 /
- 第一性原理计算
Abstract: The pressure required for the metallization of solid hydrogen exceeds 400 GPa, thereby presenting a formidable challenge for its experimental preparation and characterization. Here, we systematically explore the structures and properties undergone by solid hydrogen under non-hydrostatic pressure conditions by first-principle calculations. Our findings reveal that solid molecular hydrogen can retain good structural stability under non-hydrostatic pressure conditions, which induces symmetry breaking and charge redistribution within the solid hydrogen lattice, facilitating the transformation of solid molecular hydrogen into metallic and superconducting states at lower pressures (e.g., pressures are lower than 300 GPa). This study proposes a new idea of introducing an anisotropic non-hydrostatic pressure environment for achieving metallic hydrogen at lower pressure.
- non-hydrostatic pressure /
- metallic hydrogen /
- superconductor /
- first-principles calculations

HTML全文

图 1 常压和高压条件下固体单质的金属化

Figure 1. Metallization of solid elementary substance at atmospheric and high pressures

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图 2 分子氢和原子氢的结构和电子轨道分布示意图

Figure 2. Structures and electron orbital distribution of molecular and atomic hydrogen

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图 3 固体氢候选相的焓-压强关系与代表性晶体结构

Figure 3. Enthalpy-pressure relations and typical crystal structures of solid hydrogen candidate phases

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图 4 高压下固体分子氢C2/c相沿(001)[010]晶向的剪切应力-应变曲线

Figure 4. Shear stress-strain curves of solid molecular hydrogen C2/c phase along the (001)[010] direction under high pressure

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图 5 250 GPa下分子氢C2/c相发生应变前后的电荷转移与超导体转变示意图

Figure 5. Electron transfer and superconducting transition of undeformed and deformed molecular hydrogen at 250 GPa

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图 6 350 GPa静水压下固体分子氢Cmca-12相的剪切应力-应变曲线

Figure 6. Shear stress-strain curves of solid molecular hydrogen Cmca-12 phase along various directions at 350 GPa

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