高压下FeO<sub>2</sub>H<sub>2</sub>He的晶体结构与弹性性质的第一性原理研究

陈浩楠; 熊彦皓; 刘海博; 徐国淼

doi:10.11858/gywlxb.20261111

高压下FeO₂H₂He的晶体结构与弹性性质的第一性原理研究

doi: 10.11858/gywlxb.20261111

西藏大学工学院, 西藏拉萨　850000

基金项目: 西藏大学高层次人才项目（xzdxdr202509）；西藏大学研究生“高水平人才培养计划”项目（2026-GSP-S019）

详细信息

作者简介:
陈浩楠（2001－），男，硕士研究生，主要从事高温高压下矿物物性研究. E-mail：19904389365@163.com

通讯作者:
刘海博（1994－），男，博士，讲师，主要从事高温高压下矿物物性研究.E-mail：liuhaibo@xzu.edu.cn

中图分类号: O521.2
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出版历程
- 收稿日期: 2026-06-08
- 修回日期: 2026-08-30
- 网络出版日期: 2026-09-09

First-Principles Study of the Crystal Structure and Elastic Properties of FeO₂H₂He under High Pressure

School of Engineering, Xizang University, Lhasa 850000, Xizang, China

摘要

摘要: 洋岛玄武岩中高比值的³He/⁴He指示地球深部存在原始氦储库，而地球深部的物质组成和波速异常同样也是当前研究的热点。然而，关于地球深部稳定含氦化合物的了解知之甚少。为此，采用基于密度泛函理论的第一性原理方法，系统计算了30～150 GPa压力条件下FeO₂H₂He的晶体结构和弹性性质。声子色散和弹性常数计算结果表明， FeO₂H₂He的R3m三方晶系结构在所计算的静态高压条件下表现出良好的局部动力学稳定性和力学稳定性。泊松比与Pugh比分析显示，FeO₂H₂He在所研究的压力范围内均表现为延性状态。密度和波速特征综合揭示了FeO₂H₂He具有作为核幔边界附近候选含氦相的可能性，并且可能是解释超低速区（ultra-low velocity zones, ULVZs）波速异常的潜在矿物组成。研究结果丰富了核幔边界的物质组成，为地球深部氦的赋存与分布提供了新的矿物学约束。
- 第一性原理 /
- FeO₂H₂He /
- 核幔边界 /
- 弹性性质 /
- 地震波速
Abstract: The composition and seismic anomalies of the deep Earth serve as key research topics, and the high ³He/⁴He ratio in ocean island basalts indicates the presence of the primordial helium reservoir in the Earth’s deep interior. However, our understanding of stable helium-bearing compounds in the deep Earth is still limited. This study systematically calculated the crystal structure and elastic properties of FeO₂H₂He at 30–150 GPa using first principles methods based on density functional theory. The static calculation results of phonon dispersion and elastic constants indicate that the R3m cubic crystal structure of FeO₂H₂He exhibits excellent local dynamic stability and mechanical stability within the studied pressure range. Poisson’s ratio and Pugh ratio analyses consistently show that FeO₂H₂He exhibits a ductile state throughout the investigated pressure range. The comprehensive characteristics of density and wave velocity reveal that FeO₂H₂He could potentially serve as one of the helium-bearing components near the core-mantle boundary, and may represent a potential mineral component for explaining the wave velocity anomalies observed in ultra-low velocity zones (ULVZs). This research enriches our understanding of the core-mantle boundary composition and provides new mineralogical constraints on the occurrence and distribution of helium in the deep Earth.
- first-principles calculations /
- FeO₂H₂He /
- core-mantle boundary /
- elastic properties /
- seismic velocity

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图 1 FeO₂H₂He的晶体结构

Figure 1. Crystal structure of FeO₂H₂He

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图 2 FeO₂H₂He的体积(a)和密度(b)随压力的变化

Figure 2. Volume (a) and density (b) of FeO₂H₂He as a function of pressure

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图 3 不同压力下FeO₂H₂He的声子色散曲线

Figure 3. Phonon dispersion curves of FeO₂H₂He under different pressures

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图 4 静态条件下FeO₂H₂He的弹性常数(a)与弹性模量(b)随压力的变化

Figure 4. Elastic constants (a) and elastic moduli (b) of FeO₂H₂He under static conditions as a function of pressure

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图 5 FeO₂H₂He的弹性各向异性指数(a)和泊松比(b)随压力的变化

Figure 5. Universal elastic anisotropy index (a) and Poisson's ratio (b) of FeO₂H₂He as a function of pressure

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图 6 FeO₂H₂He的密度(a)和波速(b)随深度的变化

Figure 6. Density (a) and wave velocity (b) of FeO₂H₂He as a function of depth

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表 1 135 GPa下不同矿物（模型）的波速和密度对比

Table 1. Comparison of wave velocity and density of different minerals (model) at 135 GPa

Minerals/model	v_S/(km·s⁻¹)	v_P/(km·s⁻¹)	ρ/(g·cm⁻³)	v_P/v_S	Ref.
FeO₂	6.05	11.74	7.66	1.94	[21]
FeO₂He	7.27	13.02	7.56	1.79	[21]
PREM	~6.5	~13.0	~5.6	~2.0	[30]
FeO₂H₂He	5.08	11.23	5.78	2.21	This study

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