Atomic Study on Tension Behaviors of Sub-10 nm NanoPolycrystalline Cu–Ta Alloy

Atomic simulations give a good explanation of the changes in the physical properties of a material. In this work, the tension behaviors of nanopolycrystalline Cu–Ta alloys are investigated through molecular dynamics (MD) simulations, and the influences of several important factors on the mechanical properties of the materials are studied. Firstly, nanopolycrystalline Cu–Ta (10 at %) alloy models with sub-10 nm grains are established by using the method of replacing the grain boundary atoms. Then, the effects of temperature, pressure, and strain rate on the mechanical properties of nanopolycrystalline Cu–Ta alloy are studied, and the elastic modulus and flow strength are obtained. The observations from the simulation results show that the elastic modulus and flow strength increase with the increasing of grain size for sub-10 nm nanopolycrystalline Cu–Ta alloys, and the elastic modulus increases firstly and then stabilizes as the strain rate increases. Finally, according to the evolution of dislocations and twin crystals, the plastic deformation mechanism of nanopolycrystalline Cu–Ta alloy during the stretching process is discussed in depth.