Ab-initio simulations of Ni and Ni0.5Cu0.5 generalized stacking fault energies.

We performed ab-initio calculations based on density functional theory (DFT) for obtaining the generalized stacking fault energies (GSFEs) and elastic moduli of Cu, magnetic and non-magnetic Ni and Ni0.5Cu0.5 alloy. We have studied the effect of magnetism on the elastic constants and GSFEs in 50% Cu doped Ni alloy. The GSFEs and elastic constants show a decrease upon Cu doping in agreement with the trends in theoretical and experimental results for Ni-rich alloy of Ni-Cu. The Rice criteria [1] analysis showed that adding Cu to Ni reduces the ductility of Ni which may lead to an increase in the strength of alloy compared to pure Cu and Ni. [ABSTRACT FROM AUTHOR]