Using first-principles methods, we investigate the effect of Al on the generalized stacking fault energy of face-centered cubic (fcc) CrMnFeCoNi high-entropy alloy as a function of temperature. Upon Al addition or temperature increase, the intrinsic and extrinsic stacking fault energies increase, whereas the unstable stacking fault and unstable twinning fault energies decrease monotonously. The thermodynamic expression for the intrinsic stacking fault energy in combination with the theoretical Gibbs energy difference between the hexagonal close packed (hcp) and fcc lattices allows one to determine the so-called hcp-fcc interfacial energy. The results show that the interfacial energy is small and only weakly dependent on temperature and Al content. Two parameters are adopted to measure the nano-twinning ability of the present high-entropy alloys (HEAs). Both measures indicate that the twinability decreases with increasing temperature or Al content. The present study provides systematic theoretical plasticity parameters for modeling and designing high entropy alloys with specific mechanical properties.

High-density and nanosized deformation twins in face-centered cubic (fcc) materials can effectively improve the combination of strength and ductility. However, the microscopic dislocation mechanisms enabling a high twinnability remain elusive. Twinning usually occurs via continuous nucleation and gliding of twinning partial dislocations on consecutive close-packed atomic planes. Here we unveil a completely different twinning mechanism being active in metastable fcc materials. The transformation-mediated twinning (TMT) is featured by a preceding displacive transformation from the fcc phase to the hexagonal close-packed (hcp) one, followed by a second-step transformation from the hcp phase to the fcc twin. The nucleation of the intermediate hcp phase is driven by the thermodynamic instability and the negative stacking fault energy of the metastable fcc phase. The intermediate hcp structure is characterized by the easy slips of Shockley partial dislocations on the basal planes, which leads to both fcc and fcc twin platelets during deformation, creating more twin boundaries and further enhancing the prosperity of twins. The disclosed fundamental understanding of the complex dislocation mechanism of deformation twinning in metastable alloys paves the road to design novel materials with outstanding mechanical properties.

With the increase of time, the shrinkage of materials at fixed temperature could enhance the failure of fasteners. We report a potential way to alter the volume/length of alloy automatically through isothermal aging due to pseudospinodal decomposition mechanism. The volume of Ti-10V-2Fe-3Al alloy first shrunk and then expanded during isothermal aging at 550 °C. It can fit tightly and make up for volume loss. Transmission electron microscopy observation exhibits no obvious coarsening of intragranular α phase with the increasing time. However, composition evolution with time shows a gradual change through energy dispersive spectrometer analysis. The result shows that β stabilizers, V and Fe, are prone to diffuse to the β matrix, while α stabilizers, Al, prefer to segregate to the α phase. First principle calculations suggest that the structure transition for β to α cause the first decrease of volume, and the diffusion of V, Fe and Al is the origin of the later abnormal increase of volume.