Browsing Computational File Repository by Issue Date

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Browsing Computational File Repository by Issue Date

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  • 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. ...
  • 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, ...
  • 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 ...
  • 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.
  • 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. ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...
  • 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 ...

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