Total-energy calculations, using a full-potential first-principles method, were performed for 3 displacive phase transformation modes. The structural and elastic properties of the ground-state (face-centered cubic) and higher-energy phases (body-centered cubic and 9R), as well as the energy barrier to sliding of {111}fcc close-packed atomic planes and the stacking-fault energy were obtained. The examples which were treated were body-centered cubic and 9R Cu in grain boundaries and body-centered cubic Cu in pseudomorphic films at low temperatures. It was shown that these higher-energy phases, which were usually unstable, could be stabilized in the region of extended defects by imposing certain constraints.

Structural Stability of Higher-Energy Phases and its Relation to the Atomic Configurations of Extended Defects: the Example of Cu. L.G.Wang, M.Sob: Physical Review B, 1999, 60[2], 844-50