Effect of Bi content and temperature on the shear mechanical properties of Fe-Bi nanocomposites: a molecular dynamics study

IF 1.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-08-07 DOI:10.1088/1361-651x/ad691c
Pan Li, Fazhan Wang, Guangyuan Li, Yuan Fan, Zhanwen Chen, Menghui Liu and Hong Wu
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Abstract

In this study, the effects of Bi content and temperature on the mechanical properties of Fe–Bi nanocomposites were investigated using molecular dynamics simulation. The research reveals that the nanocomposite’s shear strength reaches a peak of 3.785 GPa at a Bi content of 0.15%, attributed to the impediment of dislocation movement by twin boundaries during shearing, resulting in a dynamic ‘Hall–Petch’ effect and exceptional shear performance of the material. The abundant twinning induced around Bi phase inclusions introduces orientational disparities within the crystal, leading to grain misalignments, with dislocations in the grains slipping near the twin boundaries. In the nanocomposites, <100> dislocations merely act as initial sites for reactions, reducing their impact on the material’s strength and fracture behavior. The maximum stress decreases with increasing temperature while the magnitude of atomic transformations increases. The proportion of atoms at grain boundaries is higher at higher temperatures, and the arrangement of atoms at grain boundaries is more complex. At a temperature of 100 K, the dislocation density is highest with the smallest variation, forming a reinforced region within the material. The above results have significant implications for the design of environmentally friendly Bi-containing free-cutting steels.
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铋含量和温度对铁铋纳米复合材料剪切机械性能的影响:分子动力学研究
本研究利用分子动力学模拟研究了 Bi 含量和温度对 Fe-Bi 纳米复合材料力学性能的影响。研究发现,当 Bi 含量为 0.15% 时,纳米复合材料的剪切强度达到 3.785 GPa 的峰值,这是由于孪晶边界在剪切过程中阻碍了位错运动,从而产生了动态 "霍尔-佩奇 "效应,使材料具有优异的剪切性能。Bi 相夹杂物周围产生的大量孪晶在晶体内部引入了取向差异,导致晶粒错位,晶粒中的位错在孪晶边界附近滑动。在纳米复合材料中,位错只是作为反应的初始位置,减少了对材料强度和断裂行为的影响。最大应力随着温度的升高而减小,而原子转变的幅度却在增大。温度越高,晶界处的原子比例越高,晶界处的原子排列也越复杂。温度为 100 K 时,位错密度最高,变化最小,在材料内部形成一个强化区域。上述结果对设计环保型含铋易切削钢具有重要意义。
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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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