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Structure and mobility of -type screw dislocation in presence of H in α-Ti from first-principles
Acta Materialia ( IF 9.4 ) Pub Date : 2023-03-14 , DOI: 10.1016/j.actamat.2023.118842
Yunping Jia, Shuanglin Hu, Xiaosong Zhou, Liqun Shi

Hydrogen has both negative and positive effects on the mechanical properties of titanium and titanium alloys. It has been reported that the plastic deformation of titanium is controlled by the <a>-type screw dislocation and the principal slip plane is the prismatic plane. Herein, we employ first-principles calculations to investigate the modification of the <a>-type screw dislocation core structures caused by addition of H and the interactions between them. It reveals that H is attracted to the pyramidal dislocation partial and tends to segregate to the dislocation region. Then, the slip paths of the <a> screw dislocations along different slip planes in the H inserted Ti system are studied. Furthermore, the mechanism on how H affects the strength and plasticity of Ti under different H concentrations through the change of dislocation mobility is discussed.



中文翻译:

基于第一性原理的 α-Ti 中存在 H 的型螺位错的结构和迁移率

氢对钛和钛合金的机械性能既有消极影响,也有积极影响。据报道,钛的塑性变形受<a>型螺旋位错控制主滑移面为棱柱面。在此,我们采用第一性原理计算来研究由添加 H 引起的< a > 型螺旋位错核心结构的改变以及它们之间的相互作用。它揭示了 H 被吸引到金字塔位错部分并倾向于偏析到位错区域。然后, < a的滑动路径> 研究了 H 插入 Ti 系统中沿不同滑移面的螺型位错。此外,讨论了不同H浓度下H如何通过位错迁移率的变化影响Ti的强度和塑性的机制。

更新日期:2023-03-14
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