Now showing items 1-20 of 113

    • 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. ...
    • 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 ...
    • GeTe-PbTe PbS-PbTe PbSe-PbS PbTe-PbSe PbTe-SnTe SnTe-GeTe mixing and coherency strain energies 

      Doak, Jeff W.; Wolverton, C. (2012-10-15)
      Nanostructures formed by phase separation improve the thermoelectric figure of merit in lead chalcogenide semiconductor alloys, with coherent nanostructures giving larger improvements than incoherent nanostructures. However, ...
    • Au Replication data tensile deformation gold nanowire 

      Tavazza, Francesca (2013-01-31)
      Under tensile deformation, Au nanowires (NWs) elongate to form single atom chains via a series of intermediate structural transformations. These intermediate structures are investigated using static density functional ...
    • AlN–GaN; GaN–InN; AlN–InN 

      Burton, Benjamin P. (2013-01-31)
      First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN.
    • Al-Cr-Ni Thermodynamic Re-Assessment of the Ternary System 

      Dupin, N.; Ansara, I.; Sundman, B. (2013-01-31)
      A re-assessment of the ternary system A1-Cr-Ni following Dupin's thesis work using a single Gibbs energy function for the gamma and gamma prime phases is presented taking into account new experimental liquidus temperatures. ...
    • Ag-Al Functional Description 

      Du, Zeting; Jing, Zhan-Peng; Li, Changrong; Niu, Chunji (2013-01-31)
      The energy expressions for GP zones in the Al–Ag binary system, including the ε-state and the η-state ones, are established by combining the essential Gibbs energy for the matrix alloy with the interfacial energy and the ...
    • Al_Cr_Ni Diffusion Mobilities in Gamma Prime and B2 

      Campbell, C.E. (2013-02-11)
      This work presents the assessment of the diffusion mobilities in both the γ′ (Ni3Al-L12) and B2 (NiAl) phases in the Ni–Al–Cr system utilizing the phenomenological model developed by Helander and Ågren. Available experimental ...
    • Gd–Mg–Sm Thermodynamic Description 

      Du, Z.; Li, C. (2013-03-28)
      The Mg–Sm, Gd–Sm and Gd–Mg–Sm systems were thermodynamically optimized using the CALPHAD technique. The solution phases, liquid, bcc, hcp and rhombohedral, were described by the substitutional solution model. The isostructural ...
    • 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 ...
    • Cs–In Thermodynamic Modeling 

      Lee, S.H.; Liu, Z.-K. (2013-03-28)
      Thermodynamic description of the Cs–In system has been developed by the CALPHAD modeling combined with first-principles calculations. The calculated phase diagram of the Cs–In system is compared with the experimental one ...
    • Cr–Ge Thermodynamic description 

      Du, Y.; Liu, Y.Q. (2013-03-28)
      he Cr–Ge binary system was thermodynamically optimized using the CALPHAD method. The liquid phase was described by means of an associate solution model. The BCC terminal solid solution was described by the substitutional ...
    • Al-Fe Thermodynamic Assessment 

      Sundman, Bo; Ohnuma, Ikuo; Dupin, Nathalie; Kattner, Ursula R; Fries, Suzana G. (2013-03-28)
      The Al–Fe system is important for many alloys and the new interest in iron aluminides makes it necessary to improve the modeling of the different ordered forms on the body-centered cubic lattice in this system. This has ...
    • V–Zn Thermodynamic Assessment by key experiments and first-principles calculations 

      Chang, Keke; Du, Y.; Sun, W.H.; Xu, Honghui; Zhou, L.C. (2013-03-28)
      The V–Zn system was investigated by a combination of CALPHAD modeling with key experiments and first-principles calculations. Based on a critical literature review, one diffusion couple and nine alloys were designed to ...
    • 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 ...
    • 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 ...
    • 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 ...
    • 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-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 ...
    • 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 ...