Computational File Repository: Recent submissions

Now showing items 101-120 of 150

    • Hf-Ox First principles phase diagram calculations for the octahedral-interstitial system 

      Burton, Benjamin P. (2013-04-03)
      The group IV hexagonal closest packed (hcp) suboxides MOX (M = Ti, Zr or Hf) all exhibit octahedral interstitial ordering of oxygen, O, and vacancies, in solid solutions of the form View the MathML source, 0≤X≤1/2. By far, ...

    • CaCO3-MgCO3 CdCO3–MgCO Subsolidus phase diagrams 

      Burton, Benjamin P. (2013-04-03)
      Planewave pseudopotential calculations of supercell total energies were used as bases for first-principles calculations of the CaCO3–MgCO3 and CdCO3–MgCO3 phase diagrams. Calculated phase diagrams are in qualitative to ...

    • 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 ...

    • Al-Cu-Y Thermodynamic description 

      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 ...

    • 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 ...

    • 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 ...

    • Ag-Au-Cu Atomic mobilities and diffusion characteristics 

      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 ...

    • Co-Pt Thermodynamic modeling of fcc order/disorder transformations 

      Du, Kong; Kim, D.E.; Liu, Z.-K.; Saal, J.; Shang, Shun-Li; Zhou, L.C. (2013-04-01)
      The present work reports on a thermodynamic modeling of the Co–Pt system with ordered fcc phases of L10 and L12 structures by means of the CALPHAD method. The liquid, hcp and fcc phases have been modeled as substitutional ...

    • Mn-Ni-Si 

      Du, Yong; He, Cuiyen; Hu, Biao; Liu, Shuhong; Peng, Yingbiao; Sha, Chunsheng; Xu, Honghui; Zhao, Dongdong (2013-04-01)
      The Mn–Ni–Si system has been investigated via thermodynamic modeling coupled with key experiments. The isothermal section at 1000 °C of the Mn–Ni–Si system was determined by means of XRD and SEM/EDX. Based on the critically ...

    • Cu-Mn-Ni Atomic mobility, diffusivity and diffusion growth simulation 

      Chen, L.; Du, Y.; Liu, Shuhong; Xu, Honghui; Zhang, Lijun; Zhang, Weibin (2013-04-01)
      On the basis of the critically reviewed experimental diffusivities available in the literature, the atomic mobilities of Cu, Mn and Ni in fcc Cu–Mn–Ni alloys were assessed as a function of temperature and composition by ...

    • Al-Cr-Ti Assessment of diffusion mobility for the bcc phase 

      Cui, Y.W.; Hu, Rui; Li, Weibang; Tang, Bin; Zhou, Lian (2013-04-01)
      Experimental diffusion data in the literature were critically assessed to develop the diffusion mobility for the bcc phase of the Ti–Al–Cr system by means of a DICTRA-type (Diffusion Controlled Transformation) diffusion ...

    • V-Zn Experimental results and thermodynamic assessment 

      Wu, C.; Su, X.; Liu, D.; Wang, Xinming; Wang, Jianhua; Li, Z.; Peng, H. (2013-04-01)
      Experimental investigation followed by thermodynamic assessment of the V–Zn system was carried out in the present study. A series of V–Zn alloys annealed at various temperatures were examined using scanning electron ...

    • Co-Sm Thermodynamic modeling 

      Yuan, Yuan; Yi, JianHong; Borzone, G.; Watson, A. (2013-04-01)
      The phase diagram of the Co–Sm system has been assessed by applying the Calculation of Phase Diagram (CALPHAD) technique. Thermochemical and phase equilibrium information from the literature have been critically evaluated, ...

    • Bi–Lu and Lu–Sb Thermodynamic assessments 

      Gan, S.X.; Gao, F.; Liu, X.J.; Wang, C.P.; Wang, S.L. (2013-04-01)
      The phase diagrams and thermodynamic properties in the Bi–Lu and Lu–Sb binary systems have been assessed by using the CALPHAD (Calculation of Phase Diagrams) method on the basis of experimental data including the thermodynamic ...

    • Alkali metals thermodynamic assessments of six binary systems 

      Ren, Xui; Li, Changrong; Du, Zhenmin; Guo, Cuiping (2013-03-30)
      Among the phase diagrams of six binary systems composed of alkali metals, Sodium (Na), Potassium (K), Rubidium (Rb) and Cesium (Cs), three of them, those of the Cs–K, Cs–Rb and K–Rb systems, indicate a complete range of ...

    • Ag–Zn diffusional mobilities 

      Liu, X.J.; Shangguan, N.; Wang, C.P. (2013-03-30)
      Based on the available thermodynamic information and diffusion coefficient data of the Ag–Zn binary system, the atomic mobilities of Ag and Zn in face-centred cubic (fcc) Ag–Zn alloys have been assessed as a function of ...

    • Li–O Thermodynamic assessment 

      Chang, Keke; Hallstedt, B. (2013-03-30)
      The Li–O system has been investigated by means of the CALPHAD approach. The phase equilibria and thermodynamic data of this system are critically reviewed and assessed. The liquid phase and two stable lithium oxides, Li2O ...

    • Mg–Si–Zn Experimental investigation and thermodynamic modeling 

      Du, Y.; Liu, Shuhong; Wang, Man; Wang, Peisheng; Xu, Honghui; Zhang, Weiqing (2013-03-30)
      The isothermal section at 327 °C for the Mg–Si–Zn system has been determined by means of X-ray diffraction (XRD) and scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM/EDX). No ternary compound has ...

    • Cu–Si–Zn and Cu–Zn Experimental investigation and thermodynamic modeling 

      Du, Y.; Liu, Shuhong; Liu, Z.-K.; Shang, S.-L.; Wang, Jiang; Wang, Peisheng; Xu, Honghui; Zhang, L.; Zhang, Weiqing (2013-03-30)
      The isothermal section of the Cu–Si–Zn ternary system at 600 °C was experimentally determined with fifteen alloys by means of optical microscopy, X-ray diffraction, and the scanning electron microscopy with energy dispersive ...

    • Al-Cr-Ti–V Thermodynamic assessment of the ordered B2 phase 

      Wang, H.; Warnken, N.; Reed, R.C. (2013-03-29)
      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 ...