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  • 1. Andersson, D. A.
    et al.
    Korzhavyi, P. A.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride2008In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 32, no 3, p. 543-565Article, review/survey (Refereed)
    Abstract [en]

    In this paper we have used a combined first principles and Calphad approach to calculate phase diagrams in the titanium-carbon-nitrogen system, with particular focus on the vacancy-induced ordering of the substoichiometric carbonitride phase, TiCxNy (x + y <= 1). Results from earlier Monte Carlo simulations of the low-temperature binary phase diagrams are used in order to formulate sublattice models for TiCxNy within the compound energy formalism (CEF) that are capable of describing both the low temperature ordered and the high-temperature disordered state. We parameterize these models using first-principles calculations and then we demonstrate how they can be merged with thermodynamic descriptions of the remaining Ti-C-N phases that are derived within the Calphad method by fitting model parameters to experimental data. We also discuss structural and electronic properties of the ordered end-member compounds, as well as short range order effects in the TiCxNy phase.

  • 2. Kaplan, Bartek
    et al.
    Blomqvist, Andreas
    Selleby, Malin
    Norgren, Susanne
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Thermodynamic analysis of the W-Co-Cr system supported by ab initio calculations and verified with quaternary data2015In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 50, p. 59-67Article in journal (Refereed)
    Abstract [en]

    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 density functional theory and used in the assessment due to the scarceness of the experimental information. The resulting assessment is verified by comparing with recent experimental data in the W-Co-Cr-C quaternary system.

  • 3. Kaplan, Bartek
    et al.
    Markstrom, Andreas
    Blomqvist, Andreas
    Norgren, Susanne
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Selleby, Malin
    Thermodynamic analysis of the Co-Cr-C system2014In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 46, p. 226-236Article in journal (Refereed)
    Abstract [en]

    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) calculations coupled with phonon calculations were performed to calculate the heat capacity and Gibbs energies of formation of stable and metastable carbides in the Co-Cr-C system as a function of temperature, within the limits of the Harmonic or the Quasi Harmonic Approximation. Resulting Gibbs energies were compared with earlier experimental studies and assessments, where calculated values for Cr23C6, Cr7C3 and Cr3C2 from the present work were seen to fall within the experimental scatter. The calculated heat capacity and Gibbs energy of formation as a function of temperature for the metastable Co3C2 compound together with recent experimental information was used in the evaluation of the thermodynamic parameters. As a result, the new and improved thermodynamic description accounts for the solubility of Co in M3C2 in contrast to previous descriptions, where this was neglected due to a complete lack of experimental information. Furthermore, a better representation of previously reported liquidus temperatures was achieved, without increasing the number of parameters in the liquid phase. Other relevant features of the phase diagram and thermochemical properties were also well represented.

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