Computational analysis of mechanical behavior and potential energy of thermoresponsive copper-tantalum nanoalloy.

Temperature, strain rate, and defects are important considerations in determining the mechanical properties of materials. The mechanical properties of nanocrystalline copper-tantalum (Cu-Ta) alloy are investigated using classical molecular dynamics simulation approach in which embedded atom method of potential with periodic boundary conditions in all directions has been adopted. Numerical simulation has been performed to predict the mechanical properties of nanocrystalline copper-tantalum alloy. The virtual tensile test has been conducted at a fixed strain rate and increasing temperature where the discreet change in temperature from 50 to 1600 K has been used as a controlling parameter. The strain rate is fixed in the direction of the principal crystallographic planes and has not been affected by the change in temperature. The mechanical properties of the Cu-Ta nanocrystalline alloy such as yield strength, ultimate strength, and Young's modulus are observed. Further, simulations are carried out to analyze the vacancy formation energy with vacancy concentration and potential energy response at discrete temperatures. Nanocrystalline Cu-Ta alloy is observed to be more susceptible to failure at high temperatures. Particularly at 300 K, the strength of nanocrystalline Cu-Ta is 6 GPa which decreases to 4 GPa at 1200 K.