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

Abstract

The research on tolerance stress in aluminum alloys is focused on examining the mechanical behavior of τ4-Al3FeSi2 and τ12-Al3Fe2Si 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 21×1010 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.