Browsing Computational File Repository by Title
Now showing items 52-71 of 150
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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 ... -
Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization
(2014-12-08)The Materials Genome Initiative seeks to significantly decrease the cost and time of development of new materials. Within the domain of atomistic simulations, several roadblocks stand in the way of reaching this goal. While ... -
Fe-Si-Zn Experimental investigation and thermodynamic reassessment
(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 ... -
Fe–Mn and Fe–Mn–C systems Thermodynamics effects on hcp phase
(2013-03-29)The thermodynamic parameters of the ε (hcp) phase with respect to the γ (fcc) phase in the Fe–Mn system have been re-visited by utilizing the least squares refinement method applied to experimental values of enthalpy and ... -
First principles phase diagram calculations for the wurtzite-structure systems AlN-GaN, GaN-InN, and AlN-InN
(2014-11-20)First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN. Cluster expansion Hamiltonians that excluded, and included, excess vibrational ... -
First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System
The phase relations and thermodynamic properties of the condensed Al-Co-Cr ternary alloy system are investigated using first-principles calculations based on density functional theory (DFT) and phase-equilibria experiments ... -
Fitting database entries for a modified embedded atom method potential for interstitial oxygen in titanium
(2016-07-25)Modeling oxygen interstitials in titanium requires a new empirical potential. We optimize potential parameters using a fitting database of first-principle oxygen interstitial energies and forces. A new database optimization ... -
Gd–Mg–Sm Thermodynamic Description
(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 ... -
Geometries of edge and mixed dislocations in bcc Fe from first principles calculations
We use density functional theory (DFT) to compute the core structures of a_0[100](010) edge, a_0[100](011) edge, a_0/2[-1-11](1-10) edge, and a_0/2[111](1-10) 71 degree mixed dislocations in body-centered cubic (bcc) Fe. ... -
GeTe-PbTe PbS-PbTe PbSe-PbS PbTe-PbSe PbTe-SnTe SnTe-GeTe mixing and coherency strain energies
(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, ...