Study of multiscale mechanical properties of Al-Pd-Mn quasicrystals

Based on the quantum mechanics and molecular mechanics scales, the elastic and tensile mechanical properties of Al-Pd-Mn quasicrystals (QCs) are investigated by utilizing the first-principles and molecular dynamics (MD) methods. The density functional theory (DFT) is adopted to obtain all elastic constants, stability, elastic modulus, Poisson's ratio, anisotropy, Debye temperature of Al57Pd16Mn3 QCs. Simultaneously, the MD simulations are conducted to analyze the influence of temperature and strain rate on the stress-strain curves, atomic structures, and deformation mechanism. The results indicate that Al57Pd16Mn3 QCs are stable orthogonal structures and satisfy the Cauchy conditions. Additionally, the mechanical properties of Al-Pd-Mn QCs obtained by the firstprinciples are consistent with the MD and experimental results. The elastic properties of Al57Pd16Mn3 QCs are approximately isotropic. The elastic modulus and ultimate tensile strength of Al57Pd16Mn3 QCs always decrease with increasing temperature. An increase in the strain rate results in a negligible change in the elastic modulus but in a noticeable enhancement in the ultimate tensile strength and strain. The current results could provide essential theoretical insights for studying the mechanical properties of QCs, and extend the scope of multi-scale study in the field of QCs at microcosmic scale as well.