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  • 1.
    Corcoran, E. C.
    et al.
    Royal Mil Coll Canada, Dept Chem & Chem Engn, Kingston, ON, Canada..
    Fleche, J. -L
    Dupin, N.
    Calcul Thermodynam, Orcet, France..
    Sundman, Bo
    KTH.
    Gueneau, C.
    Univ Paris Saclay, CEA, Den Serv Corros & Comportement Mat Leur Environm, F-91191 Gif Sur Yvette, France..
    Thermodynamic investigations of the uranium-molybdenum-oxygen system by a coupling of density functional theory and CALPHAD methodologies2018Ingår i: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 63, s. 196-211Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    This paper examines the development of a consistent thermodynamic model for the uranium (U) - molybdenum (Mo) - oxygen (0) system for incorporation into the Thermodynamics of Advanced Fuels - International Database (TAF-ID). Phase diagram data and thermodynamic properties from the literature are reviewed. Density functional theory ab initio calculations at 0 K are combined with a quasi -harmonic statistical thermodynamic model to calculate thermodynamic functions (e.g., integral Delta H-298.15K(0), S-298.15K(0), and C-p(0) (T))of the relevant ternary compounds when little or no thermodynamic literature data are available. A CALPHAD method is employed to derive a model describing the Gibbs energy functions for all the relevant ternary compounds, the liquid phase, and the gas phase of the U-Mo-O system. A consistent thermodynamic model is obtained for the Mo-U-0 system with a special emphasis placed on the oxygen rich portion of the ternary (ie., MoO2-UO2-O). Finally, supporting binary and pseudo binary diagrams (e.g., Mo-O, UO2-MoO3 and UO3-MoO3) are computed and compared to literature data.

  • 2.
    Zeng, Yinping
    et al.
    Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China..
    Du, Yong
    Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China.;Qilu Univ Technol, Adv Mat Inst, Shandong Prov Key Lab High Strength Lightweight M, Shandong Acad Sci, Jinan 250014, Shandong, Peoples R China..
    Li, Han
    Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China..
    Zhou, Peng
    Hunan Univ Sci & Technol, Xiangtan 411201, Peoples R China..
    Liu, Shuhong
    Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China..
    Cheng, Kaiming
    Qilu Univ Technol, Adv Mat Inst, Shandong Prov Key Lab High Strength Lightweight M, Shandong Acad Sci, Jinan 250014, Shandong, Peoples R China..
    Sundman, Bo
    KTH.
    Schmid-Fetzer, Rainer
    Tech Univ Clausthal, Thermochem & Mikrokinet Inst Met, Robert Koch Str 42, D-38678 Clausthal Zellerfeld, Germany..
    Dreval, Liya
    Mat Sci Int Serv GmbH, MSI, 70565 Wallgraben 100, Stuttgart, Germany..
    Thermodynamic description and solidified microstructure of the Co-Ge system2019Ingår i: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 793, s. 480-491Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The Co-Ge binary system was reassessed by CALPHAD method in view of new phase diagram data and drawbacks of the previous modeling. A three-sublattice model (Co,Va)(1)(Co)(1)(Ge)(1 )was used to describe the B8(2)-type beta Co5Ge3-phase based on its crystal structure. In order to describe the transformation between ordered L1(2)-type phase (Co3Ge) and the disordered fcc_Al phase (alpha Co), one single Gibbs energy function was used for both ordered and disordered phases. In almost all the previous thermodynamic calculations, the ordered phase with a negligible homogeneity range, such as Co3Ge, is treated as a stoichiometric compound. Such a treatment is not physically sound. For (alpha Co) and (alpha Co), the magnetic contribution to Gibbs energy is taken into account. Both substitutional solution model and associated model were applied to describe the liquid phase, and thus two sets of self-consistent thermodynamic parameters for this system were obtained. It was found that the associated model can account for the experimental data more satisfactorily than the substitutional solution model, especially for the partial enthalpy of mixing data for the liquid phase. Five representative as-cast Co-Ge alloys were prepared to compare the solidified microstructure with that predicted according to thermodynamic calculations. According to the calculated Scheil solidification curves of two key alloys, the solidified microstructure for the alloys was analyzed. Also, the calculated amounts of the solidified phases in five as-cast alloys are compared with the experimental data resulting from automatic image analysis of the BSE images, showing a good agreement between the calculation and experiment, in particular for the case in which the associated model is used to describe the properties of the liquid phase. It is demonstrated that the combined use of the thermodynamic calculation and decisive experiment is an efficient strategy to obtain the desired microstructure.

  • 3. Zinkevich, M.
    et al.
    Aldinger, F.
    Sundman, Bo
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    The Ringberg workshop 2005 on thermodynamic modeling and first-principles calculations2007Ingår i: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 31, nr 1, s. 2-3Artikel i tidskrift (Övrigt vetenskapligt)
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