Predicting the variation of stacking fault energy for binary Cu alloys by first-principles calculations

The variation of stacking fault energy(SFE)in a number of binary Cu alloys is predicted through considering the Suzuki segregation by the full potential linearly augmented plane wave(FPLAPW)method.The calculated results show that some solute atoms(Mg,Al,Si,Zn,Ga,Ge,Cd,Sn,and Pb),which prefer to form the Suzuki segregation,may decrease the value of SFE;while the others(Ti,Mn,Fe,Ni,Zr,Ag,and Au),which do not cause the Suzuki segregation may not decrease the SFE.Furthermore,it is interesting to find that the former alloying elements are located on the right of Cu group while the latter on the left of Cu group in the periodic table of elements.The intrinsic reasons for the new findings can be traced down to the valences electronic structure of solute and Cu atoms,i.e.,the similarity of valence electronic structure between solute and Cu atoms increases the value of SFE,while the difference decreases the value of SFE.

Mechanism transition of cross slip with stress and temperature in face-centered cubic metals

A<110>/2 screw dislocation is commonly dissociated into two <112>/6 Shockley partial dislocations on{111} planes in face-centered cubic metals.As the two partials are not purely screw,different mechanisms of cross-slip could take place,depending on the stacking fault energy,applied stress and tempe rature.It is crucial to classify the mechanisms of cross-slip because each mechanism possesses its own reaction path with a special activation process.In this work,molecular dynamics simulations have been performed systematically to explore the cross-slip mechanism under different stresses and temperatures in three different metals Ag,Cu and Ni that have different stacking fault energies of 17.8,44.4 and 126.8 mJ/m^2,re spectively.In Ag and Cu with low stacking fault energy,it is observed that the cross-slip mechanism of screw dislocations changes from the Fleischer obtuse angle(FLOA),to the Friedel-Escaig(FE),and then to the FL acute angle(FLAA) at low temperatures,with increasing the applied stress.However,when the temperature increases,the FE mechanism gradually becomes dominant,while the FLAA only occurs at the high stress region.In particular,the FLOA has not been observed in Ni because of its high stacking fault energy.