Browsing Computational File Repository by Title
Now showing items 69-88 of 150
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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 ... -
Li-Ni-Mn-Co-Ti-O Voltage Profile
(2014-08-11)The performance enhancements associated with Ti substitution of Co in the layered cathode material Li1(NixMnxCo1-2x)O2 were investigated using density functional theory calculations. Examining the structural and electronic ... -
Li–O Thermodynamic assessment
(2013-03-30)The Li–O system has been investigated by means of the CALPHAD approach. The phase equilibria and thermodynamic data of this system are critically reviewed and assessed. The liquid phase and two stable lithium oxides, Li2O ... -
Mg–Nd, Mg–Zn, and Mg–Nd–Zn Thermodynamic description on the miscibility gap
(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 ... -
Mg–Si–Zn Experimental investigation and thermodynamic modeling
(2013-03-30)The isothermal section at 327 °C for the Mg–Si–Zn system has been determined by means of X-ray diffraction (XRD) and scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM/EDX). No ternary compound has ... -
Mn-Nb-Si Thermodynamic assessment
(2013-03-29)Based on the experimental isothermal sections at 800, 1000, 1700 and 1800 °C and the liquidus projections from both the literature and the present measurements, the ternary Nb–Si–Mo system is thermodynamically assessed ... -
Mn-Ni-Si
(2013-04-01)The Mn–Ni–Si system has been investigated via thermodynamic modeling coupled with key experiments. The isothermal section at 1000 °C of the Mn–Ni–Si system was determined by means of XRD and SEM/EDX. Based on the critically ... -
Mobility Database Pb(S,Te) System
The mobility and thermodynamics of the Pb(S,Te) have been assessed using a diffusion couple.