Structural and magnetic properties of NiCx and NiNx (x=0 to 1/3) solid solutions from first-principles calculations

First-principles calculations have been performed for a variety of Ni3X (X = C, N) phases, as well as for NiXy (y = 0 to 1/3) solid solutions to clarify the persistent controversy regarding its magnetic state. The calculations show that the solid solution phases based on hexagonal-close-packed (hcp or ?-) Ni have relatively high stability for X...

Origin of Predominance of Cementite among Iron Carbides in Steel at Elevated Temperature

A long-standing challenge in physics is to understand why cementite is the predominant carbide in steel. Here we show that the prevalent formation of cementite can be explained only by considering its stability at elevated temperature. A systematic highly accurate quantum mechanical study was conducted on the stability of binary iron carbides....

Concurrent substitutional and displacive phase transformations in Al-Mg-Si nanoclusters