The energy of stacking faults was investigated, as a function of the external strain and temperature, by using molecular dynamics simulations. Atomic interactions were modelled by means of an effective-medium theory potential. Intrinsic, extrinsic and twinning faults were considered. The results suggested that the stability of stacking faults in Cu increased with temperature, and decreased with applied compressive strain. Some difficulties were posed by the application of finite-range model potentials to the study of low-energy defects. In order to show that these difficulties were general in nature, the stacking-fault energy was also calculated by using an embedded-atom model potential. The results indicated that the stacking-fault energy, as computed using model potentials, exhibited a spurious change of sign with increasing compressive strain.

Stacking-Fault Energy of Copper from Molecular-Dynamics Simulations. P.Heino, L.Perondi, K.Kaski, E.Ristolainen: Physical Review B, 1999, 60[21], 14625-31