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Effect of hydrogen on vacancy diffusion
Physical Review Materials ( IF 3.4 ) Pub Date : 2020-11-04 , DOI: 10.1103/physrevmaterials.4.113601
Sebastián Echeverri Restrepo , Henry Lambert , Anthony T. Paxton

Although it is widely recognized that even small amounts of hydrogen (H) can cause embrittlement in iron (Fe) and in (high-strength) steels, the fundamental mechanisms that cause it are not yet completely understood. To contribute to a better understanding of the behavior of H in metals, we use parallel replica dynamics (PRD) to study the effect that different amounts of atomic H have in the diffusion of a single vacancy in body-centered cubic (BCC) Fe. Using PRD we calculate the diffusion of H-vacancy complexes at temperatures and timescales that are not reachable using classical methods. Additionally, based on the PRD results and calculations of the minimum energy paths of migration, we propose a mechanism for the migration of vacancy-H complexes and formulate an analytical model for the calculation of their joint diffusivity.

中文翻译:

氢对空位扩散的影响

尽管众所周知,即使少量的氢(H)也会导致铁(Fe)和(高强度)钢的脆化,但引起这种现象的基本机理尚未完全明了。为了有助于更好地理解金属中H的行为,我们使用平行复制动力学(PRD)研究了不同量的原子H对单心空洞(BCC)Fe中的空位扩散的影响。使用PRD,我们计算了传统方法无法达到的温度和时间范围内H空位络合物的扩散。此外,根据珠三角结果和最小迁移能量路径的计算,我们提出了空位-H配合物迁移的机制,并建立了计算模型,以计算其联合扩散率。
更新日期:2020-11-04
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