Browsing Computational File Repository by Subject "DFT"
Now showing items 1-3 of 3
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Thermodynamic analysis of the topologically close packed σ phase in the Co-Cr system
(2019-11)Density functional theory (DFT) calculations show that it is essential to consider the magnetic contribution to the total energy for the end-members of the σ phase. A more straightforward method to use the DFT results in ... -
Thermodynamic analysis of the W–Co–Cr system supported by ab initio calculations and verified with quaternary data
The present work aims at assessing the W–Co–Cr system with focus on including the ternary R-phase in the thermodynamic description. Enthalpies of formation at 0 K of all considered R-phase end-members are calculated using ... -
Ti-X (X=Al, V, Nb, Ta, Mo, Zr, and Sn) impurity diffusion coefficients from first-principles calculations
Knowledge of diffusivity is fundamental to our understanding of diffusion mechanism and design of materials. Despite various elements dissolved in industrial Ti alloys to improve their performance, diffusion coefficients ...