Atomistic simulations of effects of Zr solute and loading mode on mechanical behavior of nanocrystalline Cu
CD Wu and HX Li, JOURNAL OF APPLIED PHYSICS, 130, 075102 (2021).
The effects of Zr solute and loading mode on the structure, mechanics, and mechanical properties of nanocrystalline (NC)-Cu are studied using molecular dynamics simulations. Doping Zr atoms into NC-Cu systems stabilizes grain boundaries, suppresses dislocation nucleation and propagation, and increases the elastic deformation phase during tensile, compressive, and shear deformation processes. The tensile and shear strengths of NC-Cu/Zr systems are maximum at Zr concentrations of 5% and 3%, respectively. Young's modulus and mechanical strength of NC-Cu/Zr systems under compression both decrease with increasing Zr concentration. Grain boundary sliding dominates shear deformation and induces dislocation activity.
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