Hydrogen Embrittlement at Cleavage Planes and Grain Boundaries in Bcc Iron-Revisiting the First-Principles Cohesive Zone Model.
Hydrogen Embrittlement at Cleavage Planes and Grain Boundaries in Bcc Iron-Revisiting the First-Principles Cohesive Zone Model.
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Bcc 铁中解理面和晶界处的氢脆——重新审视第一性原理内聚区模型。
DOI：
10.3390/ma13245785
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发表时间：
2020-12-18
期刊：
影响因子：
--
通讯作者：
Janisch R
中科院分区：
文献类型：
--
作者：
Guzmán AA;Jeon J;Hartmaier A;Janisch R
氢脆严重影响钢等结构材料，它包含多种原子水平的机制。其中之一是氢增强脱聚（HEDE），即氢在解理面之间积累的现象，它会降低晶面间的凝聚力。晶界预计将在 HEDE 中发挥重要作用，因为它们充当氢的捕获位点。为了阐明这一机制，我们提出了 H 对 α-Fe 单晶 (001) 和 (111) 解理面内聚强度以及 Σ5(310)[001] 和 Σ3(112)[10] 对称倾斜晶界内聚强度影响的第一性原理研究结果。计算结果表明，在研究的浓度范围内，单晶解理面对 H 浓度变化比晶界更敏感。由于进行从头拉伸试验的程序主要有两种类型，不同之处在于是否允许原子位置松弛，这会影响定量和定性结果，因此重新审视这些方法以确定它们对分离界面的预测内聚强度的影响。
Hydrogen embrittlement, which severely affects structural materials such as steel, comprises several mechanisms at the atomic level. One of them is hydrogen enhanced decohesion (HEDE), the phenomenon of H accumulation between cleavage planes, where it reduces the interplanar cohesion. Grain boundaries are expected to play a significant role for HEDE, since they act as trapping sites for hydrogen. To elucidate this mechanism, we present the results of first-principles studies of the H effect on the cohesive strength of α-Fe single crystal (001) and (111) cleavage planes, as well as on the Σ5(310)[001] and Σ3(112)[10] symmetrical tilt grain boundaries. The calculated results show that, within the studied range of concentrations, the single crystal cleavage planes are much more sensitive to a change in H concentration than the grain boundaries. Since there are two main types of procedures to perform ab initio tensile tests, different in whether or not to allow the relaxation of atomic positions, which can affect the quantitative and qualitative results, these methods are revisited to determine their effect on the predicted cohesive strength of segregated interfaces.
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影响因子：
3.7
作者：
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DOI：
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