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Understanding the iron adsorption on the surface of particles is important to predict their nucleation activity and find efficient precipitates. Ab initio calculations of adsorption energy for Fe on the (001)MX surface (M=Ti, V, Nb, Zr, Hf or Ta and X=C or N) were performed to study the initialization of Fe nucleation. We find that the trends in Fe adsorption as dependent on the M and X atoms do not...
We report results of gradient-corrected pseudopotential-based density functional theory calculations on bulk Fe 3 C in the cementite structure and its (001), (110), (011), (100), (101), (010), and (111) surfaces. Bulk properties are in reasonable agreement with available experimental data. The cementite local density of states shows predominantly metallic character, along with some polar covalent...
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