Influence of shear strain on the hydrogen trapped in bcc-Fe: A first-principles-based study
Influence of shear strain on the hydrogen trapped in bcc-Fe: A first-principles-based study
复制标题
DOI：
10.1016/j.scriptamat.2008.12.009
复制
发表时间：
2009-04
影响因子：
6
通讯作者：
R. Matsumoto;R. Matsumoto;Y. Inoue;S. Taketomi;S. Taketomi;N. Miyazaki;N. Miyazaki
中科院分区：
文献类型：
--
作者：
R. Matsumoto;R. Matsumoto;Y. Inoue;S. Taketomi;S. Taketomi;N. Miyazaki;N. Miyazaki
为了进一步了解金属和合金的氢相关断裂，有必要了解晶格缺陷和应力对氢存在状态及其浓度的影响。在这项研究中，我们使用密度泛函理论和原子间势清楚地表明，体心立方铁的剪切应变产生强大的氢陷阱能，体积应变。
To advance our understanding of hydrogen-related fractures of metals and alloys, it is essential to understand the influence of lattice defects and stress on the hydrogen existence state and its concentrations. In this study, we use density functional theory and interatomic potential to clearly show that shear strain in body-centered cubic Fe yields strong hydrogen trap energy, comparable to that of volumetric strain.