高压下FCC相金属氢结构稳定性和非谐效应的理论研究

doi:10.19596/j.cnki.1001-246x.8401

计算物理 ›› 2022, Vol. 39 ›› Issue (2): 159-164.DOI: 10.19596/j.cnki.1001-246x.8401

高压下FCC相金属氢结构稳定性和非谐效应的理论研究

王晓慧¹(), 张平²^,*()

1. 中国石油大学(北京) 理学院物理系, 北京 102249
2. 北京应用物理与计算数学研究所, 北京 100088

收稿日期:2021-05-19 出版日期:2022-03-25 发布日期:2022-06-24
通讯作者: 张平
作者简介:
王晓慧，女，博士，讲师，研究方向为新颖材料物理，E-mail：wangxiaohui@cup.edu.cn
基金资助:
国家杰出青年科学基金(11625415); 国家自然科学基金青年基金(11804028); 中央高校基本科研业务费专项(2462020YJRC003); 中国石油大学(北京)科研基金(2462020YXZZ003)

Structural Stability and Anharmonic Effect of Metallic Hydrogen FCC Phase Under High Pressures

Xiaohui WANG¹(), Ping ZHANG²^,*()

1. College of Science, China University of Petroleum-Beijing, Beijing 102249, China
2. Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

Received:2021-05-19 Online:2022-03-25 Published:2022-06-24
Contact: Ping ZHANG

摘要/Abstract

摘要：

利用第一性原理分子动力学方法研究金属氢体系的非简谐效应, 给出金属氢的声子谱, 讨论金属氢声子谱的温度效应。计算得到氢的同位素氕、氘和氚的FCC相在非零温下的声子谱, 不同温度下的声子谱对比发现零温下3.6 TPa为热力学稳定的临界压强点, 而有限温度下(100 K)临界压强点降到2.8 TPa, 非简谐效应显著地改变了体系的结构稳定性和声子振动性质。

关键词: 金属氢, 非简谐效应, 声子谱, 第一性原理分子动力学

Abstract:

First principles molecular dynamics calculation is used to study anharmonic effect of metallic hydrogen system. Lattice vibrations of metallic hydrogen are given, and temperature effect of phonon spectrum of metallic hydrogen is discussed. Phonon dispersions of FCC phases of protium, deuterium and tritium at non-zero temperature were given. Comparing phonon dispersions at different temperatures, we found that 3.6 TPa is the critical pressure of thermodynamic stability at zero temperature, while the critical pressure dropped to 2.8 TPa at a finite temperature (100 K). Anharmonic effect changes significantly stability and phonon dispersions of the system.

Key words: metal hydrogen, anharmonic effect, phonon dispersion, first principles molecular dynamics calculation

王晓慧, 张平. 高压下FCC相金属氢结构稳定性和非谐效应的理论研究[J]. 计算物理, 2022, 39(2): 159-164.

Xiaohui WANG, Ping ZHANG. Structural Stability and Anharmonic Effect of Metallic Hydrogen FCC Phase Under High Pressures[J]. Chinese Journal of Computational Physics, 2022, 39(2): 159-164.

图/表 7

图1 金属氢在TPa压强下的FCC晶格结构

Fig.1 The face-centered cubic crystal structure of metallic hydrogen under TPa

图2 金属氢在3、4和6 TPa压强下的零温声子谱

Fig.2 The phonon dispersions of metallic hydrogen under 3, 4 and 6 TPa at 0 K

图3 金属氢在3.6 TPa压强下的零温声子谱

Fig.3 The phonon dispersions of metallic hydrogen under 3.6 TPa at 0 K

图4 金属氢(氕)的有限温度声子谱(T=100 K)

Fig.4 The phonon dispersions of metallic hydrogen (protium) with anharmonic effects at 100 K

图5 金属氢(氕、氘、氚)在4 TPa下的有限温度声子谱(T=100 K)

Fig.5 The phonon dispersions of metallic hydrogen (protium, deuterium, tritium) at 100 K with the inclusion of anharmonic effects

图6 金属氢(氕)在6 TPa、不同温度下的有限温度声子谱

Fig.6 The phonon dispersions of metallic hydrogen (protium) under 6 TPa at different temperatures with the inclusion of anharmonic effects

图7 金属氢在3.6 TPa压强下零温时, (a)、(b)软化的两支声子振动模式和(c)声子态密度

Fig.7 (a), (b) two soften phonon modes and (c) phonon density of states of metallic hydrogen under 3.6 TPa at 0 K

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高压下FCC相金属氢结构稳定性和非谐效应的理论研究

Structural Stability and Anharmonic Effect of Metallic Hydrogen FCC Phase Under High Pressures

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