Browsing Computational File Repository by Title
Now showing items 62-81 of 150
-
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, ... -
H-Ti Thermodynamic description
(2013-03-29)Previous thermodynamic assessments of the Ti–H system are reviewed, and a new evaluation is carried out by taking into account the liquid phase in the system using the associate solution model. The sublattice model is ... -
Hf-Ox First principles phase diagram calculations for the octahedral-interstitial system
(2013-04-03)The group IV hexagonal closest packed (hcp) suboxides MOX (M = Ti, Zr or Hf) all exhibit octahedral interstitial ordering of oxygen, O, and vacancies, in solid solutions of the form View the MathML source, 0≤X≤1/2. By far, ... -
Hg–Ga-Mg Thermodynamic assessment of phase equilibria
(2013-03-29)Phase relations in the Mg–Hg–Ga ternary system have been experimentally and thermodynamically studied. At first, the isothermal sections of the Mg–Hg–Ga system in the Mg-rich region at 673 K and 473 K were investigated by ... -
Impact of solutes on the lattice parameters and elastic stiffness coefficients of hcp Fe from first-principles calculations
(2018-12-16)The hexagonal close-packed (hcp) $\epsilon$-martensite phase in steels nucleates from the austenite parent phase during plastic straining and can be stabilized by solute additions. We compute the lattice parameters and ... -
An improved thermodynamic modeling of the Fe–Cr system down to zero kelvin coupled with key experiments
A thermodynamic modeling of the Fe–Cr system down to 0 K is performed on the basis of our recent comprehensive review of this binary system [W. Xiong, M. Selleby, Q. Chen, J. Odqvist, Y. Du, Evaluation of phase equilibria ... -
The influence of magnetic and chemical ordering on the phase diagram of Cr–Fe–Ni
A thermodynamic dataset for the ternary system Cr–Fe–Ni which has been reported in the literature for the range from medium to high temperatures has been supplemented with datasets from the binary sub-systems at lower ... -
Interaction Between Oxygen Interstitials and Deformation Twins in alpha-Titanium
These data files provide input/output VASP and LAMMPS data along with spreadsheets containing data used to produce graphs in our above-reference article. The article abstract is: Twinning is an important deformation mechanism ... -
Interdiffusivities and atomic mobilities in FCC Co–Mo–W alloys
By employing six groups of bulk diffusion couples together with electron probe microanalysis technique, the composition dependence of ternary interdiffusion coefficients in Co-rich fcc Co–Mo–W alloys at 1373 K was determined ... -
In–Eu and In–Yb Thermodynamic assessments
(2013-07-08)Based on the experimental data including thermodynamic properties and phase equilibria, thermodynamic assessments of the In–Eu and In–Yb binary systems have been carried out by using the CALPHAD (Calculation of Phase ...