First-Principles Calculations on Stabilization of Iron Carbides (Fe3C, Fe5C2, and η-Fe2C) in Steels by Common Alloying Elements
نویسندگان
چکیده
منابع مشابه
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...
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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...
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Effect of Alloying Elements on the Microstructure and Mechanical Properties of Austempered Ductile Iron Alloys
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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 ...
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ژورنال
عنوان ژورنال: Metallurgical and Materials Transactions A
سال: 2012
ISSN: 1073-5623,1543-1940
DOI: 10.1007/s11661-012-1229-y