The effects of B, C, N, O, H, P and S impurities on the NiNi3Al interface cohesion have been investigated by employing first-principles electronic structure calculations based on the discrete variational method. The binding energy, bond order, differe . . .

The first principles discrete variational method (DVM) is used to investigate the alloying effect of Fe, Al and B on the environmental embrittlement of Ll2Co3Ti alloy. The values of the binding energy, Fermi energy, bond order, directionality of bondi . . .

The mechanical properties of α-Ti are greatly affected by the presence of oxygen impurities. Here we focus on the interaction of oxygen with prismatic faults and oxygen diffusion barriers in α-Ti using a multiscale quantum mechanics/molecular mechanic . . .

Recent experimental and theoretical findings suggest that high-temperature solid oxide fuel cells (SOFCs) often suffer from performance degradation due to coarsening of the metallic-phase particles within the anode. In this study, we explore the feasi . . .