The data of the article "First-Principles Investigation of the Stability, Electronic Structure, and Mechanical Properties of M (Mn, Ti, Mo)-Doped α-Fe"

The dataset in this article mainly includes: geometric optimization dataset, density of states dataset, and elastic constant dataset. This article combines first principles calculations and orthogonal experimental methods to construct a Fe16-x-y-zMnxTiyMoz (x, y or z=0, 1 or 2) ternary doped supercell model, and systematically studies the effects of M (Mn, Ti, Mo) doping on its stability, mechanical properties, and electronic structure. The formation heat (Hform) calculation shows that all solid solutions can spontaneously form, and Ti doping is most conducive to the formation of solid solutions, followed by Mn, and Mo is the least favorable; The calculation of combined energy (Ecoh) shows that all solid solutions have structural stability, and Mo doping has the greatest impact on their structural stability, followed by Ti doping, and Mn doping has the smallest effect; Electronic structure analysis shows that the doping atoms Mn 3d, Ti 3d, and Mo 4d overlap with Fe 3d states and exhibit significant hybridization, resulting in a decrease in Fermi level. Fe13Ti1Mo2 has the lowest Fermi level and the best stability, which is consistent with the binding energy determination results. Mechanical performance calculations show that M doping reduces the tensile and compressive deformation ability and hardness of the solid solution, but enhances its plasticity. The dataset in this article is divided into three files: geometric optimization, density of states, and elastic constants. File 1 mainly contains density of states data for Fe16, Fe13Ti2Mo1, Fe10Mn2Ti2Mo2, Fe13Ti1Mo2, Fe13Mn1Ti1Mo1, and Fe13Mn1Ti2; File 2 mainly includes elastic constant data and visualization models for Fe16, Fe13Ti2Mo1, Fe10Mn2Ti2Mo2, Fe13Ti1Mo2, Fe13Mn1Ti1Mo1, and Fe13Mn1Ti2 (Elastic constant,. bib/. catep/. param/. xms/. txt/. xd/. xcd); File 3 mainly includes Fe16、Fe13Ti2Mo1、Fe10Mn2Ti2Mo2、Fe13Ti1Mo2、Fe13Mn1Ti1Mo1、Fe13Mn1Mo2、Fe13Mn2Mo1、Fe13Mn2Ti1 And Fe13Mn1Ti2 geometric optimization data and visualization models (Geometric optimization,. bib/. catep/. xd/. xtd/. xm/. txt).