Atomistic Investigation Using Molecular Dynamics Simulation of τ₄-Al₃FeSi₂ and τ₁₂-Al₃Fe₂Si Phases under Tensile Deformation

Abstract

Aluminum-Iron-Silicon (Al-Fe-Si) alloys are extremely applied in many specific industries, such as aerospace and automobiles. Their atomic concentration influences the mechanical behavior of the investigated τ4-Al3Fe2Si and τ12-Al3FeSi2 phases. The uniaxial-tensile deformation is used to compare their structural evolution under the same conditions.Atomic displacement and mechanical behavior have an interest in the elastic and plastic areas. Stress-Strain responses and Radial Distribution Function (RDF) are required. Further, atomic simulations using molecular dynamics demonstrate the change occurs. Its process is carried out at a strain rate of 21×1010 s-1 using the NPT (isothermal-isobaric) with roughly 20 700 atoms at a pressure of 105 Pa. Furthermore, using a Nosée Hoover thermostat at the temperature of 300 k is decisive.The Modified Embedded Atoms Method (MEAM) is the applied potential between Al, Fe, and Si atoms. The elastic modulus and single pair atomic correlation before and after straining are increased by this method. The atomic correlations are shown in short- and long-range order and the τ12-Al3Fe2Si phase illustrates stronger properties compared to τ4-Al3Fe2Si phase. Our results underscore an important variation associated with the change of iron and silicon concentration. More specifics are covered in the selection paper.

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

“…Fig. 10 Comparison between the variation of g(r) calculation in the current study along [001] compression and the previous study using tensile deformation [8] in the pair atom of a) τ12-Al3Fe2Si and b) τ4-Al3FeSi2 phases…”

“…Figures 6a and 6b depict the variation in the radial distribution function g(r) and the calculated distance from the nearest neighbor. Figure 7 presents a comparison of the current study with data from a previous study at 300K [44] for both phases. The RDF highlights the presence of both disorder and order particles.…”

“…Previous investigations of the τ12-Al3Fe2Si and τ4-Al3FeSi2 phases under tensile deformation at ambient conditions [8] illustrated a clear atomic correlation between the phases and demonstrated that the τ12-Al3Fe2Si phase is mainly stronger compared to the τ4-Al3FeSi2 phase. This current study focuses on investigating the average bond length variation between the phases under [001] compression using MD simulation in different concentrations of Al, Fe, and Si.…”

“…Fig. 7 Comparison between current [001] Compression and literature data using tensile deformation of τ12-Al3Fe2Si and τ4-Al3FeSi2 Phase at 300K [44] The strain rate applied indicates the deviation of particles from their average position. The real crystals deviate from translational symmetry [45], where an atom can occupy the same position in one unit cell but a different position in others.…”

Microstructural Evolution of Al under Computational Analysis of Uniaxial [100] Compression

“…During a state of alteration, the atoms undergo a transition from their equilibrium positions to assume new atomic configurations. Computational simulations produce stress-strain curves [10], providing a systematic means for analyzing various materials [11]. Two distinct behavioral regions are observed.…”