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PurposeThe changes in tensile behavior of polycrystalline nanocopper lattice with changes in temperature, average grain size (AGS) and strain rate, have been explored. The existence of a critical AGS has also been observed which shows that the Hall–Petch relationship behaves inversely.Design/methodology/approachNanoscale deformation of polycrystalline nanocopper has been done in this study with the help of an embedded atom method (EAM) potential. Voronoi construction method has been employed for creating four polycrystals of nanocopper with different sizes. Statistical analysis has been used to examine the observations with emphasis on the polycrystal size effect on melting point temperature.FindingsThe study has found that the key stress values (i.e. elastic modulus, yield stress and ultimate tensile stress) are significantly influenced by the considered parameters. The increase in strain rate is observed to have an increasing impact on mechanical properties, whereas the increase in temperature degrades the mechanical properties. In-depth analysis of the deformation mechanism has been studied to deliver real-time visualization of grain boundary motion.Originality/valueThis study provides the relationship between required grain size variations for consecutive possible variations in mechanical properties and may help to reduce the trial processes in the synthesis of polycrystalline copper based on different temperatures and strain rates.

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.