Browsing CALPHAD Assessments by Subject "Ab initio calculations"
Now showing items 1-4 of 4
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An improved thermodynamic modeling of the Fe–Cr system down to zero kelvin coupled with key experiments
A thermodynamic modeling of the Fe–Cr system down to 0 K is performed on the basis of our recent comprehensive review of this binary system [W. Xiong, M. Selleby, Q. Chen, J. Odqvist, Y. Du, Evaluation of phase equilibria ... -
Thermodynamic analysis of the Co–Cr–C system
A reassessment of the thermodynamic description of the Co–Cr–C system was performed to take into account recent experimental information on the solubility of Co in Cr-based carbides. Density Functional Theory (DFT) ... -
Thermodynamic assessment of Cr–Nb–C and Mn–Nb–C systems
In the present work, an attempt to provide thermodynamic descriptions for the Cr–Nb–C and Mn–Nb–C systems was made. Various descriptions for most of the binary systems had been already available, so a selection between ... -
Thermodynamic modeling of Laves phases in the Ta–V system: Reassessment using first-principles results
The Ta–V system is an interesting system exhibiting the existence of Laves phases among elements of the same group in the periodic system, and with an unusual order of stability of Laves phase structures at 0 K. Whereas ...