First-Principles Calculations on Stabilization of Iron Carbides (Fe3C, Fe5C2, and η-Fe2C) in Steels by Common Alloying Elements

Mössbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation

The Mössbauer spectroscopy of iron carbides (α-Fe, γ'-FeC, η-Fe2C, ζ-Fe2C, χ-Fe5C2, h-Fe7C3, θ-Fe3C, o-Fe7C3, γ'-Fe4C, γ''-Fe4C, and α'-Fe16C2) is predicted utilizing the all electron full-potential linearized augmented plane wave (FLAPW) approach across various functionals from LDA to GGA (PBE, PBEsol, and GGA + U) to meta-GGA to hybrid functionals. To validate the predicted MES from different...

Cooperative effect of silicon and other alloying elements on creep resistance of titanium alloys: insight from first-principles calculations

Creep resistance is one of the key properties of titanium (Ti) alloys for high temperature applications such as in aero engines and gas turbines. It has been widely recognized that moderate addition of Si, especially when added together with some other elements (X), e.g., Mo, significantly improves the creep resistance of Ti alloys. To provide some fundamental understandings on such a cooperati...

Effect of Alloying Elements on the Microstructure and Mechanical Properties of Austempered Ductile Iron Alloys

Effect of Alloying Elements on the Microstructure and Mechanical Properties of Austempered Ductile Iron Alloys

Structure and stability of Fe3C-cementite surfaces from first principles

We report results of gradient-corrected pseudopotential-based density functional theory calculations on bulk Fe3C in the cementite structure and its (0 0 1), (1 1 0), (0 1 1), (1 0 0), (1 0 1), (0 1 0), and (1 1 1) surfaces. Bulk properties are in reasonable agreement with available experimental data. The cementite local density of states shows predominantly metallic character, along with some ...