Browsing Computational File Repository by Issue Date
Now showing items 41-60 of 150
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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 ... -
Al-Cr-Ti Assessment of diffusion mobility for the bcc phase
(2013-04-01)Experimental diffusion data in the literature were critically assessed to develop the diffusion mobility for the bcc phase of the Ti–Al–Cr system by means of a DICTRA-type (Diffusion Controlled Transformation) diffusion ... -
V-Zn Experimental results and thermodynamic assessment
(2013-04-01)Experimental investigation followed by thermodynamic assessment of the V–Zn system was carried out in the present study. A series of V–Zn alloys annealed at various temperatures were examined using scanning electron ... -
Bi–Lu and Lu–Sb Thermodynamic assessments
(2013-04-01)The phase diagrams and thermodynamic properties in the Bi–Lu and Lu–Sb binary systems have been assessed by using the CALPHAD (Calculation of Phase Diagrams) method on the basis of experimental data including the thermodynamic ... -
Co-Pt Thermodynamic modeling of fcc order/disorder transformations
(2013-04-01)The present work reports on a thermodynamic modeling of the Co–Pt system with ordered fcc phases of L10 and L12 structures by means of the CALPHAD method. The liquid, hcp and fcc phases have been modeled as substitutional ... -
Al-Cu-Fe Interdiffusivities and atomic mobilities
(2013-04-01)Using solid/solid diffusion couples and the electron probe microanalysis (EPMA) technique, the interdiffusion coefficients in fcc Cu–Al–Fe alloys at 1273 K were determined by means of Whittle and Green’s method. Based on ... -
Ni-Pb-Sb Experimental investigation and thermodynamic prediction
(2013-04-01)The phase diagram of the ternary Ni–Pb–Sb system was investigated experimentally by differential scanning calorimetry (DSC) and scanning electron microscopy (SEM) with energy dispersive spectrometry (EDS) methods, and ... -
Si-Sr thermodynamic reassessment
(2013-04-01)The Si–Sr binary system has been thermodynamically reassessed in the present work based on the critically reviewed experimental data available in the literature, especially newly published experimental phase diagram data ... -
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 ... -
Al-Cu-Y Thermodynamic description
(2013-04-01)Phase equilibria in the ternary Al–Cu–Y system have been analyzed by coupling the CALPHAD method and first-principles calculations, and a complete thermodynamic description was obtained. The thermodynamic descriptions of ... -
Ag-Au-Cu Atomic mobilities and diffusion characteristics
(2013-04-01)CALPHAD kinetics has evolved to be a well-established discipline, which allows complex non-equilibrium processes to be fully explored. Such a success relies on the use of Redlich–Kister polynomials to describe atomic ... -
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, ... -
CaCO3-MgCO3 CdCO3–MgCO Subsolidus phase diagrams
(2013-04-03)Planewave pseudopotential calculations of supercell total energies were used as bases for first-principles calculations of the CaCO3–MgCO3 and CdCO3–MgCO3 phase diagrams. Calculated phase diagrams are in qualitative to ... -
TiO2: On the possibility of ferromagnetism
(2013-04-08)To see if ferromagnetism can occur in C-doped anatase TiO2, we performed first-principles calculations for a number of C-doped structures in which C atoms substitute O atoms. Our study shows that each C has spin-polarized ... -
SiC-AlN, SiC-GaN and SiC-InN: wurtzite-structure quasibinary systems
(2013-04-08)The cluster-expansion method was used to perform first principles phase diagram calculations for the wurtzite-structure quasibinary systems (SiC)1-X(AlN)X, (SiC)1-X (GaN)X and (SiC)1-X(InN)X; and to model variations of ... -
PbTiO3: Dipole moment of a Pb-O vacancy pair
(2013-04-08)The polarization of a nearest-neighbor (nn) Pb-O vacancy pair [(VPb-VO)nn] in PbTiO3 is calculated, using the modern theory of polarization, implemented in the density-functional-theory ultrasoft pseudopotential formalism. ... -
ZrO-X
(2013-04-08) -
NaCl–KCl: The role of excess vibrational entropy
(2013-04-08)First principles phase diagram calculations were performed for the system NaCl–KCl. Plane-wave pseudopotential calculations of formation energies were used as a basis for fitting cluster expansion Hamiltonians, both with ... -
NaNbO3–KNbO3: Can spinodal decomposition generate relaxor ferroelectricity?
(2013-04-08)First principles based phase diagram calculations were performed for the system (1−X) NaNbO3–(X) KNbO3. Plane wave pseudopotential calculations of formation energies were used as a basis for fitting a cluster expansion ...