Browsing Computational File Repository by Author "Zi-Kui Liu"
Now showing items 1-4 of 4
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Experimental study and thermodynamic modeling of the Al–Co–Cr–Ni system
Thomas Gheno; Xuan L Liu; Greta Lindwall; Zi-Kui Liu; Brian GleesonA thermodynamic database for the Al–Co–Cr–Ni system is built via the Calphad method by extrapolating re-assessed ternary subsystems. A minimum number of quaternary parameters are included, which are optimized using ... -
First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System
Xuan L. Liu; Thomas Gheno; Bonnie B. Lindahl; Greta Lindwall; Brian Gleeson; Zi-Kui LiuThe phase relations and thermodynamic properties of the condensed Al-Co-Cr ternary alloy system are investigated using first-principles calculations based on density functional theory (DFT) and phase-equilibria experiments ... -
Phase stability and thermodynamic modeling of the Re–Ti system supplemented by first-principles calculations
Chelsey L. Zacherl; Shun-Li Shang; Arkapol Saengdeejing; Zi-Kui LiuA new thermodynamic description of the Re–Ti binary system has been developed by complimenting the CALPHAD modeling technique with first-principles calculations based on density functional theory. Finite temperature ... -
Thermodynamic modeling of Al–Co–Cr, Al–Co–Ni, Co–Cr–Ni ternary systems towards a description for Al–Co–Cr–Ni
Xuan L. Liu; Greta Lindwall; Thomas Gheno; Zi-Kui LiuThe phase relations and thermodynamic properties of the Al–Co–Cr, Al–Co–Ni, Co–Cr–Ni ternary alloys are investigated using first principles calculations based on DFT (density functional theory). Their thermodynamic ...