Ni₅₈Cr₃₂Fe₁₀-based alloys, such as Alloy 690 and filler metal 52 (FM-52), suffer from ductility dip cracking (DDC). It is reported that decreasing the stacking fault energy (SFE) of these materials could improve the DDC resistance of Alloy 690. In this work, the effects of alloying elements on the stacking fault energies (SFEs) of Ni₅₈Cr₃₂Fe₁₀ alloys were studied using first-principle calculations. In our simulations, 2 at.% of Ni is replaced by alloy element X (X=Al, Co, Cu, Hf, Mn, Nb, Ta, Ti, V, and W). At a finite temperature, the SFEs were divided into the magnetic entropy (SFE^mag) and 0 K (SFE⁰) contributions. Potentially, the calculated results could be used in the design of high-performance Ni₅₈Cr₃₂Fe₁₀-based alloys or filler materials.

In this work, the generalized stacking fault energies (GSFEs) of {10-11} slip system in a wide range of Mg-X (X = Ag, Al, Bi, Ca, Dy, Er, Gd, Ho, Li, Lu, Mn, Nd, Pb, Sc, Sm, Sn, Y, Yb, Zn and Zr) binary alloys has been studied. The doping concentration in the doping plane and the Mg-X system is 12.5 at.% and 1.79 at.%, respectively. Two slip modes (slip mode I and II) were considered. For pure magnesium, these two slip modes are equivalent to each other. However, substituting a solute atom into the magnesium matrix will cause different effects on these two slip modes. Based on the calculated GSFEs, two design maps were constructed to predict solute effects on the behavior of the {10-11} dislocations. The design maps suggest that the addition of Ag, Al, Ca, Dy, Er, Gd, Ho, Lu, Nd, Sm, Y, Yb and Zn could facilitate the {10-11} dislocations.

Austenitic stainless steels suffer from intergranular corrosion and stress corrosion cracking when exposed to elevated temperature (500–800 °C). Under these environments, Cr-carbides and Cr-carbontrides precipitate at the grain boundaries, which results in the formation of Cr-depleted zone. In practice, alloying elements could be added into austenitic stainless steels to modify the precipitation processes. Besides the precipitation processes, the elastic properties of the iron matrix would be influenced. Using the exact muffin-tin orbitals (EMTO) method, the solute effects on the elastic properties of FeCr₂₀Ni₈ austenitic stainless steels were studied. Based on the simulated shear modulus (G) and bulk modulus (B), we proposed a design map for FeCr₂₀Ni₈ based alloys, aiming to provide a basis for the design of high-performance austenitic stainless steels.

{10-12} twinning is one of the most important deformation modes in magnesium alloys. It is supposed that with high density of {10-12} twin boundaries, magnesium alloys might show exceptional mechanical properties. In this work, the effects of randomly distributed yttrium (Y) on the {10-12} twinning behaviour in magnesium alloys are investigated. Addition of Y makes it easier to activate {10-11} < 11-23 > dislocations and {10-12} twins, compared with pure Mg. Two types (type I and type II) of bi-crystal were constructed to investigate the Y effects on the migration of {10-12} twin boundaries. For the type I bi-crystals, the tensile stress is parallel to the [0001] lattice vector of the matrix. In this case, Y atoms facilitate the migration of {10-12} twin boundary. For the type II bi-crystals, the tension direction is set as the bisector of the angle between [-1011] and [10-10] lattice vector of the matrix. In this case, owing to the activation of basal slip, {10-12} twin could be consumed by sequential basal stacking faults. In other words, the effect of Y on the migration of {10-12} twin boundaries depends on the loading direction.