BCC金属纳米孔洞中氢陷阱和气泡的预测模型
Predictive Model of Hydrogen Trapping and Bubbling in Nanovoids in BCC Metals
摘要：
氢和纳米空隙之间的相互作用，尽管长期以来被认为是结构材料中氢致损伤的一个中心方面，但仍然知之甚少。以钨为模型BCC体系，本研究首次明确地证明了氢原子在具有不同能级的纳米空隙Wigner-Seitz平方上的连续吸附。纳米孔洞表面氢吸附原子间的相互作用主要为两两幂律排斥。建立了氢原子在纳米孔洞中吸附构型和能量的预测模型。这个模型，进一步结合氢气的状态方程，使预测氢分子形成的纳米空隙。基于预测模型进行了多尺度模拟，结果与实验吻合良好。这项工作澄清了基础物理学，并为纳米空隙中的氢捕获和气泡提供了全面的预测模型，为理解结构材料中氢致损伤提供了长期寻求的机制见解。
英文摘要：
Interplay between hydrogen and nanovoids, despite long-recognized as a central aspect in hydrogen-induced damages in structural materials, remains poorly understood. Focusing on tungsten as a model BCC system, the present study, for the first time, explicitly demonstrated sequential adsorption of hydrogen adatoms on Wigner-Seitz squares of nanovoids with distinct energy levels. Interaction between hydrogen adatoms on the nanovoid surface is shown to be dominated by pairwise power law repulsion. A predictive model was established for quantitative prediction of configurations and energetics of hydrogen adatoms in nanovoids. This model, further combined with equation of states of hydrogen gas, enables prediction of hydrogen molecule formation in nanovoids. Multiscale simulations based on the predictive model were performed, showing excellent agreement with experiments. This work clarifies fundamental physics and provides full-scale predictive model for hydrogen trapping and bubbling in nanovoids, offering long-sought mechanistic insights crucial for understanding hydrogen-induced damages in structural materials.
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