分子动力学模拟揭示 γ 相 Fe-Cr 合金的塑性变形机理

IF 1.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Peng Peng and Wensheng Lai
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引用次数: 0

摘要

由于具有优异的机械性能、抗腐蚀性能和抗辐照膨胀性能,Fe-Cr 合金作为结构材料在核能应用领域得到了充分的改进和发展。为确保γ相铁铬合金的性能稳定性,本研究采用分子动力学(MD)模拟探讨了这些合金的塑性变形机理。建立了滑移模型,并求解了广义堆积断层能(GSFE)和 Peierls-Nabarro (P-N)方程,发现{110}是优先激活的滑移体系。构建了孪生模型并求解了广义平面断层能,结果表明在{112}系统中,孪生比滑动更优先。通过 MD 模拟沿 [100] 方向拉伸铁-铬试样,也验证了上述发现。此外,在 15%-25%的铬含量范围内,铬含量的增加对滑移有负面影响,但对孪晶的形成有正面影响。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Plastic deformation mechanism of γ phase Fe–Cr alloy revealed by molecular dynamics simulations
Due to their outstanding mechanical properties, anti-corrosion properties, and anti-irradiation swelling properties, Fe–Cr alloys have been fully improved and developed for nuclear energy applications as structural materials. To ensure the performance stability of γ-phase Fe–Cr alloys, the present study adopted molecular dynamics (MD) simulations to explore the plastic deformation mechanism of these alloys. The slip model was constructed, and the generalised stacking fault energy (GSFE) and Peierls–Nabarro (P–N) equations were solved, revealing that {110}<111> is the preferentially activated slip system. The twinning model was constructed and the generalised plane fault energy was solved, demonstrating that twinning is preferred over slipping in the {112}<111> system. The above findings are also verified through MD simulations in which Fe–Cr specimens are stretched along the [100] direction. In addition, in the 15 at.%–25 at.% Cr range, an increase in the Cr content has a negative effect on slip but a positive effect on twin formation.
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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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