氢在非晶ZrO2中的扩散

IF 3.5 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of Non-crystalline Solids Pub Date : 2016-05-15 DOI:10.1016/j.jnoncrysol.2016.02.023

S. Arash Sheikholeslam , Weijun Luo , Cristian Grecu , Guangrui(Maggie) Xia , André Ivanov

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引用次数: 1

摘要

用分子动力学方法计算了不同密度的非晶态ZrO2 (a-ZrO2)中氢原子和分子氢的扩散率和活化能。发现氢原子在a-ZrO2中通过与氧原子形成和解离键来扩散。计算了三种H输运方式的能垒，确定了短期H输运的最显著成分。

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Hydrogen diffusion in amorphous ZrO2

The diffusivities and activation energies of atomic and molecular hydrogen in amorphous ZrO₂ (a-ZrO₂) of different densities were calculated using molecular dynamics methods. Atomic hydrogen was found to be diffusing via forming and dissociating bonds with oxygen atoms in a-ZrO₂. The energy barriers for three H transport means were calculated and the most significant component of short term H transport was identified.

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来源期刊

Journal of Non-crystalline Solids 工程技术-材料科学：硅酸盐

CiteScore

6.50

自引率

11.40%

发文量

576

审稿时长

35 days

期刊介绍： The Journal of Non-Crystalline Solids publishes review articles, research papers, and Letters to the Editor on amorphous and glassy materials, including inorganic, organic, polymeric, hybrid and metallic systems. Papers on partially glassy materials, such as glass-ceramics and glass-matrix composites, and papers involving the liquid state are also included in so far as the properties of the liquid are relevant for the formation of the solid. In all cases the papers must demonstrate both novelty and importance to the field, by way of significant advances in understanding or application of non-crystalline solids; in the case of Letters, a compelling case must also be made for expedited handling.