Ab initio Computer Simulation of the Energy Parameters and the Magnetic Effects in Ternary Fe–X–C (X = Si, P, S, Cr, Mn) Systems

Atomistic investigation on the impact of substitutional Al and Si atoms on the carbon kinetics in ferrite

“…In Fig. 1 (middle and right), we compare the X-C pair interactions given by this work with those from different studies in the literature [7,8,38,39]. Overall, the interactions of X = Al, Si with carbon atoms in octahedral sites obtained from this work are in relatively good agreement with other studies.…”

“…This difference originates from the following two aspects. [39] with a supercell of 128 atoms as our work (+0.012 eV). Note that a similar size effect on the sign of carbon-carbon pair interactions computed by DFT has been revealed in [45].…”

Impact of stresses and alloying elements on ferrous martensite nanodomains

“…1, top left). For each possible carbon position, the Ni-C pairwise interaction energy is defined as [41]:…”