CALPHAD Assessments

NIST Repository

CALPHAD Assessments

 

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

  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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. ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • Huang, G.X.; Jin, Z.P.; Liu, Libin; Luo, H.T.; Masset, P.; Tao, X.M.; Zhang, L. (2013-04-01)
    Phase equilibria in the ternary Al–Cu–Y system have been analyzed by coupling the CALPHAD method and first-principles calculations, and a complete thermodynamic description was obtained. The thermodynamic descriptions of ...
  • Du, Yong; Li, Kai; Liu, Shuhong; Sha, C. (2013-04-01)
    The Si–Sr binary system has been thermodynamically reassessed in the present work based on the critically reviewed experimental data available in the literature, especially newly published experimental phase diagram data ...
  • Minić, Duško; Manasijević, Dragan; Ćosovic, Vladan; Todorović, Andreja; Dervišević, Irma; Živković, Dragana; Đokić, Jelena (2013-04-01)
    The phase diagram of the ternary Ni–Pb–Sb system was investigated experimentally by differential scanning calorimetry (DSC) and scanning electron microscopy (SEM) with energy dispersive spectrometry (EDS) methods, and ...
  • Du, Y.; Liang, D.; Liu, Yajun; Sheng, G.; Wang, Jiang; Zhang, L. (2013-04-01)
    CALPHAD kinetics has evolved to be a well-established discipline, which allows complex non-equilibrium processes to be fully explored. Such a success relies on the use of Redlich–Kister polynomials to describe atomic ...

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