CALPHAD Assessments
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CALPHAD-based assessments of describing a variety of phase based properties including but not limited to thermodynamics, diffusion mobilities, molar volume, and elastic modulus.
Recent Submissions
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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. ... -
Thermodynamic analysis of the topologically close packed σ phase in the Co-Cr system
(2019-11)Density functional theory (DFT) calculations show that it is essential to consider the magnetic contribution to the total energy for the end-members of the σ phase. A more straightforward method to use the DFT results in ... -
Thermodynamic assessment of the Co-Ta system
(2018-12)The Co-Ta system has been reviewed and the thermodynamic description was re-assessed in the present work. DFT (density functional theory) calculations considering spin polarization were performed to obtain the energies for ... -
Thermodynamic Assessments of Bi-Te Bi-Se Sb-Te
The Bi-Te, Bi-Se, and Sb-Te systems have been assessed. The compounds Bi2Te3, Bi2Se3, and Sb2Te3 have been assessed using a 3 sublattice model and the intrinsic carriers of each compound have been assessed. The homologous ... -
Na-Doped Pb(S,Se,Te) CALPHAD Assessment
(2018-08-02)The PbX (X=S,Se,Te) system has been thermodynamically assessed. The individual binaries of the PbX system have been assessed using a two-sublattice model to describe the intrinsic carriers of the system. The 2SL model has ... -
Mobility Database Pb(S,Te) System
The mobility and thermodynamics of the Pb(S,Te) have been assessed using a diffusion couple. -
Thermodynamics of rare earth sesquioxides
(2007)Experimental thermochemical and related data for rare earth sesquioxides, R2O3 (R = Sc, Y, La–Lu) are critically reviewed to provide a consistent set of thermodynamic functions covering the temperature range from at least ... -
Thermodynamic re-assessment of the Al-Co-W system
The Al-Co-W system and its binary sub-systems Al-Co, Al-W and Co-W were critically reviewed. The thermodynamic description of the Al-Co-W system including all three binaries was developed considering thermodynamic and ... -
Thermodynamic Description of the Ti-Al-O System Based on Experimental Data
(2017-06-08)Phase equilibria of the TiO2-Al2O3 system were investigated experimentally using XRD, SEM/EDX and DTA methods. Temperature stability limits of the aluminum titanate (Al2TiO5) were detected. The thermodynamic parameters of ... -
NIST Ni-based diffusion mobility database
The NIST Ni-based diffusion mobility database was originally constructed for the fcc phase of the Ni–Al–Co–Cr–Hf–Mo–Re–Ta–Ti–W system. Diffusion data in various constituent binary systems were assessed to establish a ... -
A Study in Phase Equilibria in the Cr-Mo-Ni System
A thermodynamic evaluation of the Cr-Mo-Ni system has been performed using a computerized optimization procedure . Parameters describing the Gibbs energy of the various phases have been calculated. The intermetallic phases ... -
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 ... -
Thermodynamic assessment of Cr–Nb–C and Mn–Nb–C systems
In the present work, an attempt to provide thermodynamic descriptions for the Cr–Nb–C and Mn–Nb–C systems was made. Various descriptions for most of the binary systems had been already available, so a selection between ... -
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 ... -
Modeling of Fe–W phase diagram using first principles and phonons calculations
In the present work, new descriptions of the thermodynamic properties of the Fe–W system were established based on the Calphad approach using the PARROT module of the Thermo-Calc software. For the present work, existing ... -
Thermodynamic modeling of Laves phases in the Ta–V system: Reassessment using first-principles results
The Ta–V system is an interesting system exhibiting the existence of Laves phases among elements of the same group in the periodic system, and with an unusual order of stability of Laves phase structures at 0 K. Whereas ... -
Computational study of atomic mobility for bcc phase in Ti–Al–Fe system
Experimental diffusion data were critically assessed to develop the atomic mobility for the bcc phase of the Ti–Al–Fe system by using the DICTRA software. Good agreements were obtained from comprehensive comparisons made ... -
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 ... -
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 ... -
Thermodynamic modeling of Al–Co–Cr, Al–Co–Ni, Co–Cr–Ni ternary systems towards a description for Al–Co–Cr–Ni
The phase relations and thermodynamic properties of the Al–Co–Cr, Al–Co–Ni, Co–Cr–Ni ternary alloys are investigated using first principles calculations based on DFT (density functional theory). Their thermodynamic ...
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