Effect of notch geometry on the mechanical properties of pure copper using MD simulation

Abstract

The aim of this investigation is to study the effect of various notch geometries on the tensile and compression behaviors of nano-scalecopper at various temperatures through simulations based on molecular dynamics. In view of this, first simulation boxes have been created comprising of cylindrical, square and v-notches. Simulations for tensile and compression deformations have been done for all un-notched and notched specimens at different temperatures (viz. 100 K, 200 K, 300 K, 400 K and 500 K). The results indicate that yield and tensile strength values decreases with increase in temperature for all notched and un-notched simulation boxes. Strength values increase with introduction of notches of all geometries as compared to the un-notched ones, at all temperatures.In contrast to the tensile strength, it is found that the compression strength of notched specimen decreases with introduction of notches at a particular temperature.The variation in strength is attributed to the formation of stress triaxiality around the tip of the notch and plastic constraint factor. The square notch is the highest contributor to increase the tensile strength. Overall, it can be stated that molecular dynamic simulation can be effectively used to study the deformation behaviour of notched specimens.