Computational File Repository: Recent submissions

Now showing items 141-150 of 150

    • 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 ...

    • 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 ...

    • 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 ...

    • 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 ...

    • 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 ...

    • 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 ...

    • 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.

    • 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 ...

    • 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 ...