无定形固体
材料科学
氢
扩散
分子动力学
阿累尼乌斯方程
无定形碳
化学物理
热力学
活化能
物理化学
化学
计算化学
结晶学
有机化学
物理
作者
Chunguang Tang,Gang Sun,Yun Liu
标识
DOI:10.1016/j.ijhydene.2022.01.023
摘要
Hydrogen diffusion is critical to the performance of metals for hydrogen storage as well as other important applications. As compared to its crystalline counterpart which follows the Arrhenius relation, hydrogen diffusion in amorphous metals sometimes are experimentally found to be non-Arrhenian. In this work we studied the diffusion of hydrogen in amorphous Pd-H and Zr-Cu-H alloys based on molecular dynamics simulations. Our simulations confirm Arrhenian diffusion behaviour for hydrogen in amorphous alloys, in contrast to previous theoretical studies which predict non-Arrhenian behaviour. We show that the simulated non-Arrhenian diffusion based on molecular dynamics could result from a systematic error related to too short simulation time. We also discussed the experimental non-Arrhenian behaviour of hydrogen diffusion within the framework of quantum tunneling and amorphous-amorphous phase transformations.
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