The Bond Length of Intermetallic Ternary Phases of Al-Fe-Si Alloy Using Molecular Dynamics Simulation with the Application of [001] Compression

IF 0.8 Q3 ENGINEERING, MULTIDISCIPLINARY

International Journal of Engineering Research in Africa Pub Date : 2023-09-12 DOI:10.4028/p-h1e28w

Meryem Taoufiki, Hanae Chabba, Abderrahim Barroug, Ahmed Jouaiti, Driss Dafir

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Abstract

The research on tolerance stress in aluminum alloys is focused on examining the mechanical behavior of τ 4 -Al 3 FeSi 2 and τ 12 -Al 3 Fe 2 Si phases during [001] compression and their structural evolution. The use of MD computational bond length measurements allows for a comparison to be made with previous studies on tensile deformation. The simulations were performed at a constant strain rate of 21×10 10 s -1 , using NPT conditions (isothermal-isobaric), with approximately 20,000 atoms, 1 atmosphere of pressure, and 300 K temperature, using a Nosé-Hoover thermostat. Under periodic boundary conditions, the Modified Embedded Atoms Method (MEAM) potential was applied to all 3D faces, and the average bond length behavior between Al, Fe, and Si was calculated. A comprehensive investigation is carried out to explore the properties of these phases, including a detailed structural analysis at the atomic scale. This paper presents a comprehensive analysis of how changes in compound concentration affect mechanical behavior during compression. The average bond length varies depending on the applied stress axis, and it demonstrates good agreement with literature data. The mechanical deformations alter the behavior of atomic phases, as discussed in detail in the conclusion.

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Al-Fe-Si合金金属间三元相键长分子动力学模拟[001]

对铝合金容差应力的研究主要集中在研究τ 4 -Al 3 FeSi 2和τ 12 -Al 3 fe2si相在压缩过程中的力学行为及其结构演变。使用MD计算键长测量允许与先前的拉伸变形研究进行比较。模拟是在恒定应变速率21×10 10 s -1下进行的，使用NPT条件(等温-等压)，大约20,000个原子，1个大气压，300 K温度，使用nos -胡佛恒温器。在周期性边界条件下，将MEAM电位应用于所有三维面，计算了Al、Fe和Si之间的平均键长行为。对这些相的性质进行了全面的研究，包括在原子尺度上进行了详细的结构分析。本文全面分析了复合浓度的变化如何影响压缩过程中的力学行为。平均键长随外加应力轴的变化而变化，与文献数据吻合良好。机械变形改变了原子相的行为，在结论中详细讨论了这一点。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

International Journal of Engineering Research in Africa ENGINEERING, MULTIDISCIPLINARY-

CiteScore

1.80

自引率

14.30%

发文量

期刊介绍： "International Journal of Engineering Research in Africa" is a peer-reviewed journal which is devoted to the publication of original scientific articles on research and development of engineering systems carried out in Africa and worldwide. We publish stand-alone papers by individual authors. The articles should be related to theoretical research or be based on practical study. Articles which are not from Africa should have the potential of contributing to its progress and development.