CALPHAD-based assessments of describing a variety of phase based properties including but not limited to thermodynamics, diffusion mobilities, molar volume, and elastic modulus.

Recent Submissions

  • Thermodynamic re-assessment of the Al-Co-W system 

    Wang, Peisheng; Xiong, Wei; Kattner, Ursula R.; Campbell, Carelyn E.; Lass, Eric A.; Kontsevoi, Oleg Y.; Olson, Gregory B.
    The Al-Co-W system and its binary sub-systems Al-Co, Al-W and Co-W were critically reviewed. The thermodynamic description of the Al-Co-W system including all three binaries was developed considering thermodynamic and ...
  • Thermodynamic Description of the Ti-Al-O System Based on Experimental Data 

    Ilatovskaia, Mariia; Savinykh, Galina; Fabrichnaya, Olga (2017-06-08)
    Phase equilibria of the TiO2-Al2O3 system were investigated experimentally using XRD, SEM/EDX and DTA methods. Temperature stability limits of the aluminum titanate (Al2TiO5) were detected. The thermodynamic parameters of ...
  • NIST Ni-based diffusion mobility database 

    Campbel, Carelyn
    The NIST Ni-based diffusion mobility database was originally constructed for the fcc phase of the Ni–Al–Co–Cr–Hf–Mo–Re–Ta–Ti–W system. Diffusion data in various constituent binary systems were assessed to establish a ...
  • A Study in Phase Equilibria in the Cr-Mo-Ni System 

    Frisk, Karin
    A thermodynamic evaluation of the Cr-Mo-Ni system has been performed using a computerized optimization procedure . Parameters describing the Gibbs energy of the various phases have been calculated. The intermetallic phases ...
  • Experimental Investigation and Thermodynamic Modeling of the Co-Rich Region in the Co-Al-Ni-W Quaternary System 

    Zhu, Jun; Titus, Michael S; Pollock, Tresa M (2017-03-20)
    The stabilities of the γ-(Co), γ′-Co3(Al,W), μ-Co7W6, β-CoAl and α-(W) phases in the Co-Al-W and Ni-Al-W ternary systems were investigated at 900, 1000, 1100 and 1300 °C. Electron probe microanalysis was used to determine ...
  • Thermodynamic assessment of Cr–Nb–C and Mn–Nb–C systems 

    A.V. Khvan; B. Hallstedt; K. Chang
    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 ...
  • Interdiffusivities and atomic mobilities in FCC Co–Mo–W alloys 

    Xuwen He; Weibin Zhang; Mingyuan Yan; Chong Chen; Yong Du; Lijun Zhang; Bai-yun Huang
    By employing six groups of bulk diffusion couples together with electron probe microanalysis technique, the composition dependence of ternary interdiffusion coefficients in Co-rich fcc Co–Mo–W alloys at 1373 K was determined ...
  • Modeling of Fe–W phase diagram using first principles and phonons calculations 

    Aurélie Jacob; Clemens Schmetterer; Lorenz Singheiser; Angus Gray-Weale; Bengt Hallstedt; Andrew Watson
    In the present work, new descriptions of the thermodynamic properties of the Fe–W system were established based on the Calphad approach using the PARROT module of the Thermo-Calc software. For the present work, existing ...
  • Thermodynamic modeling of Laves phases in the Ta–V system: Reassessment using first-principles results 

    J. Pavlů; J. Vřešt’ál; X.-Q. Chen; P. Rogl
    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 ...
  • Computational study of atomic mobility for bcc phase in Ti–Al–Fe system 

    Yi Chen; Jinshan Li; Bin Tang; Hongchao Kou; J. Segurado; Yuwen Cui
    Experimental diffusion data were critically assessed to develop the atomic mobility for the bcc phase of the Ti–Al–Fe system by using the DICTRA software. Good agreements were obtained from comprehensive comparisons made ...
  • 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 Liu
    The 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 ...
  • Experimental study and thermodynamic modeling of the Al–Co–Cr–Ni system 

    Thomas Gheno; Xuan L Liu; Greta Lindwall; Zi-Kui Liu; Brian Gleeson
    A 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 ...
  • 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 Liu
    The 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 ...
  • Thermodynamic assessment of the ordered B2 phase in the Ti–V–Cr–Al quaternary system 

    H. Wang; N. Warnken; R.C. Reed
    Thermodynamic assessment of the ordered B2 phase in the quaternary Ti–V–Cr–Al system is carried out. A set of self-consistent thermodynamic parameters is presented. A two-sublattice model (Al,Cr,Ti,V )0.5: (Al,Cr,Ti,V )0.5 ...
  • Thermodynamic assessment of the Al-Ni system 

    Ibrahim Ansara; Nathalie Dupin; Hans Leo Lukas; Bo Sundman
    The sub-lattice model is used to describe the thermodynamic behaviour of the ordered phases existing in the Al-Ni system. The model parameters are derived from an optimisation procedure using all available experimental ...
  • Al-Mg COST 507 Thermochemical database for light metal alloys 

    Ansara, I; Dinsdale, AT; Rand, MH (1998-07)
    Bearing in mind the alloy categories defined by industrial partners at the beginning of the Action, a matrix was drawn up to define the binary systems forming the building blocks for the evaluation of higher-order systems. ...
  • A thermodynamic assessment of the Ni-Al-B system 

    Campbell, CE; Kattner, UR (2014-11-20)
    The thermodynamics of the Ni-Al-B system are assessed based on available literature data. Both the Ni-B and Al-B systems were revised to treat B as an interstitial element in a face-centered cubic structure, rather than ...
  • In–Eu and In–Yb Thermodynamic assessments 

    Gao, F.; Friedl, J.; Liu, X.J.; Wang, C.P.; Wang, S.J. (2013-07-08)
    Based on the experimental data including thermodynamic properties and phase equilibria, thermodynamic assessments of the In–Eu and In–Yb binary systems have been carried out by using the CALPHAD (Calculation of Phase ...
  • Ag–Cd and Ag–Sn diffusion and atomic mobilities 

    Du, Y.; Liu, Y.; Sheng, G.; Wang, J.; Zhang, L. (2013-07-08)
    Diffusion in Ag-based solders is a practical topic that has attracted world-wide attention. With the available experimental data in the literature, the atomic mobilities of Ag, Cd and Sn in fcc Ag–Cd and Ag–Sn alloys are ...
  • Al-Cu-Fe Interdiffusivities and atomic mobilities 

    Cui, S.L.; Dai, C.; Du, Y.; Wang, Shaoqing; Xu, Honghui; Yin, Ming; Zhang, Feng; Zhang, L. (2013-04-01)
    Using solid/solid diffusion couples and the electron probe microanalysis (EPMA) technique, the interdiffusion coefficients in fcc Cu–Al–Fe alloys at 1273 K were determined by means of Whittle and Green’s method. Based on ...

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