Improved model and structure–energy database for hydrogen–nanovoid interactions in tungsten
Improved model and structure–energy database for hydrogen–nanovoid interactions in tungsten
He, Kang-Ni 1Kong, Xiang-Shan 1Lin, Jun 1Chen, Liang1
作者信息
- 1. Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University, Jinan 250061, China;State Key Laboratory of Advanced Equipment and Technology for Metal Forming, Shandong University, Jinan 250061, China
- 折叠
摘要
The interactions between hydrogen (H) and nanovoids strongly influence the performance of tungsten (W) plasma-facing components. We developed a physics-based model for these interactions by replacing the conventional spherical approximation with a Wigner–Seitz (WS) polyhedral representation of the nanovoid geometry. The adsorption energy levels were classified using first-, second-, and total nearest-neighbor coordination. We combined density functional theory with two efficient configuration-search algorithms, greedy addition and simulated annealing, to identify the stable configurations and evaluate their energetics. The WS-based optimized model yielded more accurate energy predictions and physically realizable lattice configurations relative to the spherical approximation. In addition, our model not only predicted the maximum surface H capacity more accurately compared with the spherical approximation (which underestimated it), but also captured the sawtoothlike oscillations associated with magic-number nanovoids. Furthermore, we benchmarked several widely used W–H empirical potentials. Using the optimized model, we compiled 193,106 binding-energy entries and the corresponding structures for stable nanovoids V1–V500 (1–500 vacancies) at varying H loadings, yielding a comprehensive structure–energy database for H–nanovoid clusters in W. This resource can enable large-scale or long-term simulations (e.g., Monte Carlo simulations), inform potential developments and assessments, and help interpret thermal desorption spectroscopy experiments, thereby advancing the understanding of H trapping, blistering, and H-induced degradation in W. The modeling framework and computational workflow can be used to study H–nanovoid interactions in other metals.
Abstract
The interactions between hydrogen (H) and nanovoids strongly influence the performance of tungsten (W) plasma-facing components. We developed a physics-based model for these interactions by replacing the conventional spherical approximation with a WignerSeitz (WS) polyhedral representation of the nanovoid geometry. The adsorption energy levels were classified using first-, second-, and total nearest-neighbor coordination. We combined density functional theory with two efficient configuration-search algorithms, greedy addition and simulated annealing, to identify the stable configurations and evaluate their energetics. The WS-based optimized model yielded more accurate energy predictions and physically realizable lattice configurations relative to the spherical approximation. In addition, our model not only predicted the maximum surface H capacity more accurately compared with the spherical approximation (which underestimated it), but also captured the sawtoothlike oscillations associated with magic-number nanovoids. Furthermore, we benchmarked several widely used WH empirical potentials. Using the optimized model, we compiled 193,106 binding-energy entries and the corresponding structures for stable nanovoids V1V500 (1500 vacancies) at varying H loadings, yielding a comprehensive structureenergy database for Hnanovoid clusters in W. This resource can enable large-scale or long-term simulations (e.g., Monte Carlo simulations), inform potential developments and assessments, and help interpret thermal desorption spectroscopy experiments, thereby advancing the understanding of H trapping, blistering, and H-induced degradation in W. The modeling framework and computational workflow can be used to study Hnanovoid interactions in other metals.关键词
Hydrogen–nanovoid interactions/Tungsten/Wigner–Seitz polyhedron/Density functional theory/Binding energyKey words
Hydrogen–nanovoid interactions/Tungsten/Wigner–Seitz polyhedron/Density functional theory/Binding energy引用本文复制引用
He, Kang-Ni,Kong, Xiang-Shan,Lin, Jun,Chen, Liang.Improved model and structure–energy database for hydrogen–nanovoid interactions in tungsten[EB/OL].(2026-07-14)[2026-07-18].https://chinaxiv.org/abs/202607.00118.学科分类
物理学
