Predictive model of hydrogen trapping and bubbling in nanovoids in bcc metals
Predictive model of hydrogen trapping and bubbling in nanovoids in bcc metals
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BCC 金属纳米空隙中氢捕获和鼓泡的预测模型
DOI：
10.1038/s41563-019-0422-4
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发表时间：
2019-08-01
期刊：
影响因子：
41.2
通讯作者：
Liu, C. S.
中科院分区：
文献类型：
--
作者：
Hou, Jie;Kong, Xiang-Shan;Liu, C. S.
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诱导损伤的核心因素，但仍然知之甚少。在这里，我们将重点放在钨作为一个模型体心立方系统上，明确地证明了氢原子在具有不同能级的纳米空隙的Wigner-Seitz正方形上的顺序吸附。在纳米空隙表面上，氢原子间的相互作用是由幂律排斥力主导的。我们建立了一个预测模型，用于定量测定纳米空隙中氢原子的构型和能量学。该模型与氢气状态方程相结合，可以预测纳米孔隙中氢分子的形成。基于该模型进行的多尺度模拟与最近的热解吸实验结果吻合良好。这项工作澄清了基础物理学，并为纳米孔隙中的氢捕获和气泡提供了一个全面的预测模型，为理解结构材料中氢引起的损伤提供了长期寻求的机制见解。
The interplay between hydrogen and nanovoids, despite long being recognized as a central factor in hydrogen-induced damage in structural materials, remains poorly understood. Here, focusing on tungsten as a model body-centred cubic system, we explicitly demonstrate sequential adsorption of hydrogen adatoms on Wigner–Seitz squares of nanovoids with distinct energy levels. Interaction between hydrogen adatoms on nanovoid surfaces is shown to be dominated by pairwise power-law repulsion. We establish a predictive model for quantitative determination of the configurations and energetics of hydrogen adatoms in nanovoids. This model, combined with the equation of states of hydrogen gas, enables the prediction of hydrogen molecule formation in nanovoids. Multiscale simulations, performed based on our model, show good agreement with recent thermal desorption experiments. This work clarifies fundamental physics and provides a full-scale predictive model for hydrogen trapping and bubbling in nanovoids, offering long-sought mechanistic insights that are crucial for understanding hydrogen-induced damage in structural materials.