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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >A Statistical-Mechanical Method to Evaluate Hydrogen Solubility in Metal
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A Statistical-Mechanical Method to Evaluate Hydrogen Solubility in Metal

机译：统计-机械方法评估金属中的氢溶解度

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摘要

We propose a site-occupying model (SOM) to evaluate hydrogen solubility in metal because there is a discrepancy between the concept of the site-blocking model and experimental fact, as shown in this work. SOM is based on the experimental fact that hydrogen atoms in metal cannot come closer to each other than about 0.21 nm under hydrogen pressure of 1 MPa or less. We evaluate the hydrogen solubility by developing a statistical-mechanical method which considers partition functions for translational motion, configuration, vibration, rotation, and spin weights. SOM is verified by agreement with experimental data on hydrogen solubility in metal. We also compare SOM with the site-blocking model, and find that the theoretical curves from SOM agree well with the experimental data even at high hydrogen solubility of over 0.5 H/M by atomic ratio (hydrogen/metal).
机译：我们提出了一种位点占据模型（SOM）来评估氢在金属中的溶解度，因为该位阻模型的概念与实验事实之间存在差异，如本文所示。 SOM基于以下实验事实：在1 MPa或更小的氢气压力下，金属中的氢原子彼此之间的距离不能超过0.21 nm。我们通过开发一种统计力学方法来评估氢溶解度，该方法考虑了平移运动，构型，振动，旋转和自旋重量的分配函数。通过与关于氢在金属中的溶解度的实验数据相吻合来验证SOM。我们还将SOM与位阻模型进行了比较，发现SOM的理论曲线即使在原子比（氢/金属）超过0.5 H / M的高氢溶解度下也与实验数据吻合良好。

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