Computational File Repository: Recent submissions

Now showing items 121-140 of 150

    • Au–Ga Thermodynamic assessment 

      Wang, J.; Liu, Y.J.; Liu, H.Y.; Liu, L.B.; Jin, Z.P. (2013-03-29)
      The Au–Ga binary system was assessed thermodynamically using the CALPHAD method through Thermo-calc® software based on the critical review of the available experimental data from the published literature. The solution ...

    • Al–Pt First-principles calculations and thermodynamic modeling 

      Kim, D.E.; Liu, Z.-K.; Manga, V.R.; Prins, S.N. (2013-03-29)
      Thermodynamic description of the Al–Pt binary system is modeled by combining first-principles calculations with the CALPHAD method. The four-sublattice and two-sublattice compound energy formalisms are used to model the ...

    • Al-Li-Zn Thermodynamic description 

      Guo, Cuiping; Liang, Yu; Li, Changrong; Du, Zhenmin (2013-03-29)
      The Al–Li–Zn system was critically assessed using the CALPHAD technique. The solution phases (liquid, bcc, fcc and hcp) were described by the substitutional solution model. The compounds Al2Li3 and Al4Li9 in the Al–Li ...

    • Cu-Sn-Ti Experimental investigation and thermodynamic assessment 

      Klotz, U.; Leinenbach, C.; Liu, Chunlei; Loffler, J.; Uggowitzer, P.; Wang, Jiang (2013-03-29)
      The Cu–Sn–Ti ternary system has been studied via experiments and thermodynamic modelling. In the experimental section, the composition of the alloys was selected based on the preliminary calculations and available literature ...

    • 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 ...

    • Fe-Si-Zn Experimental investigation and thermodynamic reassessment 

      Du, Y.; Liu, Shuhong; Sha, C.; Xu, Honghui; Zhang, L. (2013-03-29)
      Based on the critical evaluation of the experimental data available in the literature, the isothermal section of the Fe–Si–Zn system at 873 K was measured using a combination of X-ray analysis and scanning electron microscopy ...

    • Cu-Pb-Sn Thermodynamic description 

      Docheva, P.; Vassilev, G. (2013-03-29)
      A thermodynamic description of the ternary Cu–Pb–Sn system at the Cu–Pb side is presented. The thermodynamic parameters of the sub-systems, Cu–Pb, Cu–Sn and Pb–Sn, are taken from earlier SGTE-based assessments and those ...

    • Mg–Nd, Mg–Zn, and Mg–Nd–Zn Thermodynamic description on the miscibility gap 

      Du, Zhenmin; Guo, Cuiping; Li, Changrong; Liu, M.; Niu, C.J. (2013-03-29)
      With the consideration of the existence of the metastable miscibility gaps, the thermodynamic parameters of the Mg-based solid solution have been assessed for the Mg–Zn and Mg–Nd systems. The new semi-empirical equation ...

    • Cr-Re Ab initio and thermodynamic study 

      Kocer, C.; Murakami, H.; Onodera, H.; Palumbo, M. (2013-03-29)
      In this work the assessment of the Cr–Re system, using a combined ab initio and CALPHAD (CALculation of Phase Diagrams) approach, is presented. To model the sigma phase, a five-sublattice combined CEF model was applied and ...

    • Au, Cu, Pd and Pt alloys Mobilities and diffusivities 

      Du, Y.; Liang, D.; Liu, Yajun; Wang, Jiang; Zhang, L. (2013-03-29)
      Based on the CALPHAD technique, the atomic mobilities and diffusivities in fcc Fe–X (X=Ag, Au, Cu, Pd and Pt) alloys have been critically studied. The thermodynamic descriptions and various types of diffusivities are ...

    • Cr-B-Mo Thermodynamic analysis of phase equilibria 

      Hasebe, M.; Tojo, M.; Tokunaga, T. (2013-03-29)
      A thermodynamic analysis of the phase equilibria in the Cr–Mo–B ternary system has been carried out by combining first-principles calculations with the CALPHAD approach. The thermodynamic descriptions of three binary systems ...

    • C-Mn Thermodynamic assessment 

      Appen, J.; Djurovic, D.; Drownskowski, R.; Hallstedt, B. (2013-03-29)
      The manganese–carbon system has been assessed by means of the CALPHAD method. There is a previous description of this system [W. Huang, Scand. J. Metall., 19 (1990) 26–32], but since then a number of high quality experimental ...

    • Hg–Ga-Mg Thermodynamic assessment of phase equilibria 

      Feng, Y.; Jin, Zhan-Peng; Liu, Huashan; Wang, R. (2013-03-29)
      Phase relations in the Mg–Hg–Ga ternary system have been experimentally and thermodynamically studied. At first, the isothermal sections of the Mg–Hg–Ga system in the Mg-rich region at 673 K and 473 K were investigated by ...

    • H-Ti Thermodynamic description 

      Du, J.L.; Kong, X.C.; Li, C.H.; Li, Z.H. (2013-03-29)
      Previous thermodynamic assessments of the Ti–H system are reviewed, and a new evaluation is carried out by taking into account the liquid phase in the system using the associate solution model. The sublattice model is ...

    • 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 ...

    • Mn-Nb-Si Thermodynamic assessment 

      Du, Zhenmin; Geng, T.; Guo, Cuiping; Li, Changrong; Xu, H.B.; Zhao, X. (2013-03-29)
      Based on the experimental isothermal sections at 800, 1000, 1700 and 1800 °C and the liquidus projections from both the literature and the present measurements, the ternary Nb–Si–Mo system is thermodynamically assessed ...

    • Cu–Pb–Zn Thermodynamic description 

      Gandova, V.; Miettinen, J.; Vassilev, G. (2013-03-29)
      Thermodynamic description of the ternary Cu–Pb–Zn system is presented. The adjustable parameters of the sub-systems, Cu–Pb, Cu–Zn and Pb–Zn, are taken from earlier SGTE-based assessments and those of the ternary system are ...

    • Fe–Mn and Fe–Mn–C systems Thermodynamics effects on hcp phase 

      Jacques, P.; Nakano, J. (2013-03-29)
      The thermodynamic parameters of the ε (hcp) phase with respect to the γ (fcc) phase in the Fe–Mn system have been re-visited by utilizing the least squares refinement method applied to experimental values of enthalpy and ...

    • 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 ...

    • Co–Zr Thermodynamic optimization 

      Durga, A.; Kumar, K.C. (2013-03-28)
      The constitutional and thermochemical information of the Co–Zr system is modelled using the Calphad method to obtain a reliable thermodynamic description of the system. Appropriate sublattice models are chosen to describe ...