Browsing Computational File Repository by Title
Now showing items 42-61 of 150
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Cr–Ge Thermodynamic description
(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 ... -
Cs–In Thermodynamic Modeling
(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 ... -
Cu-Mn-Ni Atomic mobility, diffusivity and diffusion growth simulation
(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 ... -
Cu-Pb-Sn Thermodynamic description
(2013-03-29)A thermodynamic description of the ternary Cu–Pb–Sn system at the Cu–Pb side is presented. The thermodynamic parameters of the sub-systems, Cu–Pb, Cu–Sn and Pb–Sn, are taken from earlier SGTE-based assessments and those ... -
Cu-Sn-Ti Experimental investigation and thermodynamic assessment
(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 ... -
Cubic crystal compounds - Jarvis DFT
This is the dataset of materials obtained from the Jarvis-DFT dataset and used for the study "Machine learning approaches for feature engineering of the crystal structure: Application to the prediction of the formation ... -
Cu–Pb–Zn Thermodynamic description
(2013-03-29)Thermodynamic description of the ternary Cu–Pb–Zn system is presented. The adjustable parameters of the sub-systems, Cu–Pb, Cu–Zn and Pb–Zn, are taken from earlier SGTE-based assessments and those of the ternary system are ... -
Cu–Si–Zn and Cu–Zn Experimental investigation and thermodynamic modeling
(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 ... -
Development of a Diffusion Mobility Database for Co-based Superalloys
To facilitate the development of high-temperature Co-based gamma-gamma prime superalloys, a Co-Ni based diffusion mobility database is developed for the eight component FCC (Face Centered Cubic) system of Co-Al-W-Ni-Cr-Ti-Ta-Re. ... -
Effect of solutes on the lattice parameters and elastic stiffness coefficients of body-centered tetragonal Fe
(2018-03-03)We compute changes in the lattice parameters and elastic stiffness coefficients Cij of body-centered tetragonal (bct) Fe due to Al, B, C, Cu, Mn, Si, and N solutes. Solute strain misfit tensors determine changes in the ... -
Electronic structures of long periodic stacking order structures in Mg: A first-principles study
(2014-08-08)Long period stacking order (LPSO) structures, such as 6H, 10H, 14H, 18R and 24R, play significant roles in enhancing the mechanical properties of Mg alloys and have been largely investigated separately. In the present ... -
Elemental vacancy diffusion for fcc and hcp structures
(2014-08-08)This work demonstrates how databases of diffusion-related properties can be developed from high-throughput ab initio calculations. The formation and migration energies for vacancies of all adequately stable pure elements ... -
Elemental vacancy diffusion for fcc and hcp structures - spreadsheets for plots
(2014-09-18)See entry at http://hdl.handle.net/11256/76 for Angsten T et al (2014) Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures. New J. Phys. 16 015018 http: ... -
Evaluating error with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants
Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce ... -
Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface
Classical empirical potentials/force-fields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations. Despite their wide applicability, a systematic evaluation of ... -
Experimental and theoretical study of the phase equilibria in the fe-ni-w system
Experimental data on the Fe-Ni-W phase diagram have been obtained at 1273, 1373, 1473, 1573, and 1673 K by means of the diffusion-couple technique and electron microprobe analysis. These data were combined with selected ... -
Experimental Investigation and Thermodynamic Modeling of the Co-Rich Region in the Co-Al-Ni-W Quaternary System
(2017-03-20)The stabilities of the γ-(Co), γ′-Co3(Al,W), μ-Co7W6, β-CoAl and α-(W) phases in the Co-Al-W and Ni-Al-W ternary systems were investigated at 900, 1000, 1100 and 1300 °C. Electron probe microanalysis was used to determine ... -
Experimental study and thermodynamic modeling of the Al–Co–Cr–Ni system
A thermodynamic database for the Al–Co–Cr–Ni system is built via the Calphad method by extrapolating re-assessed ternary subsystems. A minimum number of quaternary parameters are included, which are optimized using ... -
Experimental study and thermodynamic modelling of the ternary Al–Ta–Ti system
In the present paper a thermodynamic description of the entire ternary Al–Ta–Ti system is proposed, being obtained by CALPHAD modelling. Dedicated experiments were performed in order to complement literature data on phase ...