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Based on the Chen–Möbius lattice inversion and a series of pseudopotential total energy curves, a parameter-free method was used to derive Fe(Al)-X (where X = Co, Cr, Cu, Mn, Ni, Sc, Ti, V, and Zn) interatomic potentials to study the effects of 3d transition metal elements substituting Fe or Al atoms in the B2-FeAl structure. Through molecular dynamics, the site preference of each type of defect was...
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