空位-氢配合物在金属中位错形核和扩展中的作用

IF 1.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Aman Arora, Harpreet Singh, Ilaksh Adlakha, Dhiraj K. Mahajan
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引用次数: 0

摘要

摘要:与单独的氢原子相比,空位氢(VaH)配合物对镍氢脆的作用有了新的认识。采用原子模拟方法研究了不同取向下氢原子浓度和VaH配合物对镍单晶位错发射和传播的影响。首先,根据不稳定层错能和稳定层错能以及断裂能对脆性进行研究,量化脆化比(不稳定层错能/断裂能)。发现与单独的H原子相比,VaH配合物导致高脆化。其次,研究了ⅰ型加载下单晶裂纹尖端位错的发射和扩展。根据弹性相互作用能和错配体积的不同,裂纹前沿的高浓度会导致氢化镍和含空位相的氢化镍的形成。这些相由于界面区域的位错发射提前和增加而导致软化。另一方面,氢原子和VaH配合物在裂纹前缘或沿滑移面的随机分布下的位错扩展表明,VaH配合物导致了硬化,这与沿滑移面观察到的剪切应力增加相吻合。此外,VaH配合物导致部分位错的解体和位错传播距离随时间的减小。VaH配合物引起的部分位错环在发射过程中的软化和在扩展和解体过程中的硬化与文献中报道的断裂表面在氢存在下的各种位错结构的实验观察相吻合。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
On the role of vacancy-hydrogen complexes on dislocation nucleation and propagation in metals
Abstract New insights are provided into the role of vacancy-hydrogen (VaH) complexes, compared to the hydrogen atoms alone, on hydrogen embrittlement of nickel. The effect of the concentration of hydrogen atoms and VaH complexes is investigated in different crystal orientations on dislocation emission and propagation in single crystal of nickel using atomistic simulations. At first, embrittlement is studied on the basis of unstable and stable stacking fault energies as well as fracture energy to quantify the embrittlement ratio (unstable stacking fault energy/fracture energy). It is found that VaH complexes lead to high embrittlement compared to H atoms alone. Next, dislocation emission and propagation at pre-cracked single crystal crack-tip are investigated under Mode-I loading. Depending upon the elastic interaction energy and misfit volume, high local concentrations at the crack front lead to the formation of nickel-hydride and nickel-hydride with vacancies phases. These phases are shown to cause softening due to earlier and increased dislocation emission from the interface region. On the other hand, dislocation propagation under the random distribution of hydrogen atoms and VaH complexes at the crack front or along the slip plane shows that VaH complexes lead to hardening that corroborates well with the increased shear stresses observed along the slip plane. Further, VaH complexes lead to the disintegration of partial dislocation and a decrease in dislocation travel distance with respect to time. The softening during emission and hardening during propagation and disintegration of partial dislocation loops due to VaH complexes fit the experimental observations of various dislocation structures on fractured surfaces in the presence of hydrogen, as reported in literature.
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来源期刊
CiteScore
3.30
自引率
5.60%
发文量
96
审稿时长
1.7 months
期刊介绍: Serving the multidisciplinary materials community, the journal aims to publish new research work that advances the understanding and prediction of material behaviour at scales from atomistic to macroscopic through modelling and simulation. Subject coverage: Modelling and/or simulation across materials science that emphasizes fundamental materials issues advancing the understanding and prediction of material behaviour. Interdisciplinary research that tackles challenging and complex materials problems where the governing phenomena may span different scales of materials behaviour, with an emphasis on the development of quantitative approaches to explain and predict experimental observations. Material processing that advances the fundamental materials science and engineering underpinning the connection between processing and properties. Covering all classes of materials, and mechanical, microstructural, electronic, chemical, biological, and optical properties.
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