Now showing items 50-69 of 71

    • Na-Doped Pb(S,Se,Te) CALPHAD Assessment 

      Peters, Matthew; Peters, Matthew (2018-08-02)
      The PbX (X=S,Se,Te) system has been thermodynamically assessed. The individual binaries of the PbX system have been assessed using a two-sublattice model to describe the intrinsic carriers of the system. The 2SL model has ...
    • Ni-Pb-Sb Experimental investigation and thermodynamic prediction 

      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 ...
    • NIST Ni-based diffusion mobility database 

      Campbell, 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 ...
    • Pd–S Thermodynamic modeling 

      Dogan, O.; Gao, M.; Hu, R.X.; King, P.; Widom, M. (2013-03-29)
      Sulfur poisoning of PdCu membrane alloys has promoted new alloy development that requires quantitative understanding of the thermodynamics of the Pd–Cu–S system. This study attempts to develop a self-consistent thermodynamic ...
    • RbBr–TbBr3 Thermodynamic investigation 

      Chen, T.F.; Gaune-Escard, M.; Gong, W.P.; Jin, ZhanPeng; Wu, Y. (2013-03-29)
      The thermodynamic properties and phase diagram of the RbBr–TbBr3 system were analyzed by means of the CALPHAD method in this work. Thermodynamic models were defined in order to describe the Gibbs energies of the individual ...
    • Si-Sr thermodynamic reassessment 

      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 ...
    • 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 ...
    • Ta-V Thermodynamic modeling of Laves phases 

      Chen, X.P.; Pavlu, J.; Rogl, P.; Vrest, J. (2013-03-29)
      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 ...
    • Thermodynamic analysis of the topologically close packed σ phase in the Co-Cr system 

      Wang, Peisheng; Peters, Matthew C.; Kattner, Ursula R.; Choudhary, Kamal; Olson, Gregory B (2019-11)
      Density functional theory (DFT) calculations show that it is essential to consider the magnetic contribution to the total energy for the end-members of the σ phase. A more straightforward method to use the DFT results in ...
    • 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 ...
    • 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 ...
    • Thermodynamic assessment of the Co-Ta system 

      Wang, Peisheng; Koßmann, Jörg; Kattner, Ursula R; Palumbo, Mauro; Hammerschmidt, Thomas; Olson, Gregory B (2018-12)
      The Co-Ta system has been reviewed and the thermodynamic description was re-assessed in the present work. DFT (density functional theory) calculations considering spin polarization were performed to obtain the energies for ...
    • 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 ...
    • 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 Assessments of Bi-Te Bi-Se Sb-Te 

      Peters, Matthew
      The Bi-Te, Bi-Se, and Sb-Te systems have been assessed. The compounds Bi2Te3, Bi2Se3, and Sb2Te3 have been assessed using a 3 sublattice model and the intrinsic carriers of each compound have been assessed. The homologous ...
    • 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 ...
    • 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 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 ...
    • 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 ...
    • Thermodynamics of rare earth sesquioxides 

      Zinkevich, Matvei (2007)
      Experimental thermochemical and related data for rare earth sesquioxides, R2O3 (R = Sc, Y, La–Lu) are critically reviewed to provide a consistent set of thermodynamic functions covering the temperature range from at least ...