Now showing items 1-20 of 106

    • Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes 

      Fellinger, Michael R.; Trinkle, Dallas R.; Hector Jr., Louis G. (2016-04-20)
      Density functional theory calculates the effects of substitutional Al, B, Cu, Mn, Si solutes, and octahedral interstitial C and N solutes on the lattice parameter and elastic stiffness coefficients of bcc Fe at 0 K. We ...
    • 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 ...
    • 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 ...
    • Ag–Cd and Ag–Sn diffusion and atomic mobilities 

      Du, Y.; Liu, Y.; Sheng, G.; Wang, J.; Zhang, L. (2013-07-08)
      Diffusion in Ag-based solders is a practical topic that has attracted world-wide attention. With the available experimental data in the literature, the atomic mobilities of Ag, Cd and Sn in fcc Ag–Cd and Ag–Sn alloys are ...
    • 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 ...
    • Al Melting Point Calculation Using SLUSCHI 

      Hong, Qi-Jun; van de Walle, Axel
      We provide an example of melting temperature calculations using SLUSCHI (Solid and Liquid in Ultra-Small Coexistence with Hovering Interfaces).
    • 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. ...
    • 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 ...
    • 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 ...
    • Al-Cu Symmetric/Asymmetric Tilt Grain Boundary Dataset 

      Tschopp, Mark A.; Coleman, Shawn P.; McDowell, David L.
      Symmetric and asymmetric tilt grain boundaries in Cu and Al were generated using molecular statics energy minimization in LAMMPS with in-plane grain boundary translations and an atom deletion criterion. The following ...
    • 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 ...
    • 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-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 ...
    • 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. ...
    • 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 ...
    • 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 ...
    • 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–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 ...
    • Antiphase boundary energy of Ni3Al with Ti impurities from Monte Carlo simulations 

      Sun, Ruoshi; van de Walle, Axel (2016-04-07)
      {111}<110> antiphase boundary (APB) energy of Ni3Al with varying Ti impurity concentration (x=0.1, 1, 10%) and temperature (T=400, 600, 800, 1000, 1200, 1400, 1600 K) are obtained from cluster expansion and Monte Carlo ...