MOLECULAR DYNAMICS STUDY OF ANISOTROPIC MECHANICAL RESPONSE IN SINGLE-CRYSTAL D0₂₂-TiAl₃ UNDER UNIAXIAL COMPRESSION
Abstract
This study investigates the anisotropic mechanical properties of single-crystal D0₂₂-TiAl₃ under uniaxial compressive loading through molecular dynamics (MD) simulations. The D0₂₂-TiAl₃ alloy, characterized by its body-centered tetragonal (BCT) structure with lattice constants a = 3.850 Å and c = 8.584 Å, was subjected to compressive stresses along the crystallographic a-axis and c-axis. The results reveal significant anisotropy in the mechanical response, with distinct differences in stress-strain behavior, phase transformation, dislocation evolution, and shear strain distribution between the two loading directions. Compression along the c-axis exhibited a lower critical strain and higher peak stress compared to the a-axis, indicating earlier structural failure and higher load-bearing capacity. The findings underscorethe directional dependence of deformation mechanisms in D0₂₂-TiAl₃, which is critical for optimizing the material’s performance under specific loading conditions.
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