calculation of the mechanical properties ofcu-ni nanocluster

the aim of this research is to calculate the elastic constants and bulk modulus of cu-20 wt% ni random nanoalloy. the molecular dynamics simulation technique was used to calculate the mechanical properties in npt ensemble. the interaction between atoms as well as cohesive energy in the nanoalloy modeled systems was calculated by morse et al. two body potential. also the temperature of the system was controlled by nose-hoover thermostat and the pressure was controlled by using the berendsen barostat. the effects of the temperature and nanoalloy size on the elastics constants as well as bulk modulus were studied. the obtained results show that the variation in the size and temperature of cu, ni as well as cu-ni nano cluster causes some changes on the mechanical properties. moreover, the effect of ni concentration on the mechanical properties of cu-ni random nanoalloy was investigated.