The mechanical properties exhibited by nanostructures of a metal alloy are significantly different from those exhibited by the same alloy in the bulk state. Molecular dynamics is a powerful computational method to analyze such properties of metal alloy nanostructures. In this work, the yield stress, elastic modulus, and modulus of resilience of Au-Pt alloy nanowires have been studied using molecular dynamics, and how the temperature of the nanowires, the alloy composition, and the strain rate at which the nanowires are subjected to tension affect these properties have been analyzed. Results demonstrate that yield stress, elastic modulus, yield strain and modulus of resilience, deteriorate with temperature irrespective of applied strain rates  of  0.0002 ps-1 and 0.02 ps-1. At low strain rates, the deformation mechanism involves cyclical yielding and recrystallization, whereas higher strain rates cause amorphization of the crystal structure. Increased strain rate causes higher yield stress, higher modulus of resilience, and lower modulus of elasticity. It has also been found that alloy nanowires with higher Au concentration show, in general, reduction in all mechanical properties. It is also observed that Au75Pt25 and Au50Pt50 nanowires yield just after the commencement of elongation at 600K. Simulation results indicate that the absolute value of the potential energy of pure Au after conjugate-gradient minimization and thermal equilibration at 300K is lowest, whereas the absolute value of the potential energy of pure Pt is highest at the same conditions. The simulations also show that as the percentage of Pt increases in Au-Pt alloy nanowires, the absolute value of the potential energy increases at the same conditions.

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Molecular Dynamics Simulations of Au-Pt Alloy Nanowires: Effects of Strain Rate, Temperature, and Composition

  • Souvik Guha,
  • Sirshendu Guha

摘要

The mechanical properties exhibited by nanostructures of a metal alloy are significantly different from those exhibited by the same alloy in the bulk state. Molecular dynamics is a powerful computational method to analyze such properties of metal alloy nanostructures. In this work, the yield stress, elastic modulus, and modulus of resilience of Au-Pt alloy nanowires have been studied using molecular dynamics, and how the temperature of the nanowires, the alloy composition, and the strain rate at which the nanowires are subjected to tension affect these properties have been analyzed. Results demonstrate that yield stress, elastic modulus, yield strain and modulus of resilience, deteriorate with temperature irrespective of applied strain rates  of  0.0002 ps-1 and 0.02 ps-1. At low strain rates, the deformation mechanism involves cyclical yielding and recrystallization, whereas higher strain rates cause amorphization of the crystal structure. Increased strain rate causes higher yield stress, higher modulus of resilience, and lower modulus of elasticity. It has also been found that alloy nanowires with higher Au concentration show, in general, reduction in all mechanical properties. It is also observed that Au75Pt25 and Au50Pt50 nanowires yield just after the commencement of elongation at 600K. Simulation results indicate that the absolute value of the potential energy of pure Au after conjugate-gradient minimization and thermal equilibration at 300K is lowest, whereas the absolute value of the potential energy of pure Pt is highest at the same conditions. The simulations also show that as the percentage of Pt increases in Au-Pt alloy nanowires, the absolute value of the potential energy increases at the same conditions.