CALPHAD-Computer Coupling of Phase Diagrams and Thermochemistry

Article	Citations
Study on the isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase	76
Thermodynamic assessment of the Ga–Lu system by the combination of ab-initio calculations and the CALPHAD approach	29
Reassessment of mobility parameters for Cantor High Entropy Alloys through an automated procedure	21
XTDB, an XML based format for Calphad databases	21
Study on diffusion and Kirkendall effect in diffusion triples for fcc Ni–Al–Ta alloys	19
Phase transition, microstructure and solidification of Ce–La–Fe and Ce–Nd–Fe alloys: Experimental investigation and thermodynamic calculation	18
Investigation of the thermal stability of U – 9 wt. % Nb – 3 wt. % Zr alloys using drop calorimetry	17
Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system	17
Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system	16
HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys	16
Thermodynamic study of binary phase diagram iron-selenium	16
Experimental determination of AlN in microalloyed steel and thermodynamic analysis	16
Modelling the kinetics of bainite transformation with pre-existing martensite in High-Si steels	16
Development of oxide melt solution calorimetry for transition metal diborides	16
High-throughput measurements of interdiffusivities in fcc Co–Ni–Ta alloys at 1373K and 1473K	15
Experimental investigation of phase equilibria in the Al–Ag–Si system	15
Thermodynamic assessment of La–Fe–Si systems	15
The composition dependences of thermodynamic, dynamic and structural properties of Al–Ni melts	14
Diffusivities and atomic mobilities in the fcc phase Ni-Fe-X (X=Mo, W) system	14
Machine learning assisted CALPHAD framework for thermodynamic analysis of CVD SiO N thin films	13
Diffusion coefficients and atomic mobilities in the BCC phase of the Al–Nb–V system	13
Interdiffusion in BCC_B2 Ni–Ti–V alloys at 1223K–1323K	13
Thermodynamic modeling of multicomponent MX phases (M= Nb,Ti,V; X=C,N) in steel	13
Study of slag formation behavior in iron ore pellets based on thermodynamic calculations and experiments	13
Experimental diffusion research and assessment of diffusional mobility in HCP Mg–Al-Ga ternary alloys	12

Phase relationship in Gd2O3-Nd2O3-ZrO2 system at 1673 K and 1873 K	12
Reassessment of low-temperature Gibbs energies of BCC and FCC in steel for T0-temperature evaluation	12
Thermodynamic modeling of the Co–Lu and Fe–Lu systems	12
Thermodynamic evaluation and optimization of (LiF + ReF3) (Re = La, Nd, Gd, Yb, Y, Lu) binary systems	11
Experimental phase equilibria of the Mg–Sn–Ce ternary system at 800 K	11
Thermodynamic assessment of RuO4 oxide	11
Experimental phase equilibria and thermodynamic modeling of the Al–Co–Ti ternary system	11
Viscosity database for ternary Cu–Cr–X (X=Ni, Si, Zr) alloys based on CALPHAD-type modeling	11
Thermodynamic properties of calcium antimonates from experiments and first principles	11
Application and evaluation of thermodynamic modeling on phase equilibria of the CaO–MgO–SiO2–Al2O3–TiO2 system	11
Corrigendum to “Experimental study and thermochemical assessment of the reciprocal system Li+, K+//Cl-, CO32-” [Calphad 83 (2023) 102603]	10
Thermodynamic modeling of the Al–Co–W, Al–Ni–Ta and Co–Ni–W ternary systems	10
Editorial Board	10
Editorial Board	10
Thermodynamic evaluation and optimization of the As–Co, As–Fe and As–Fe–S systems	10
Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 at 1673K	10
CALPHAD modeling of κ- carbide dual ordering in Fe-	9
Influence of boron grain boundary segregation on the results of thermodynamic calculations in the Fe-C-B-N system	9
The origins, growth and current industrial impact of Calphad	9
Atomic mobilities and kinetic characteristics in the fcc phase of the Ni-Fe-Si system	9
Thermodynamic assessment of the Ga–Gd, Ga–Nb and Gd–Nb binary phase diagrams towards the Ga–Gd–Nb system	9
Phase equilibria of FeOx-SiO2-Al2O3 slag system at 1200 °C and pO2 of 10−8.6 atm	9
Thermodynamic database for multi-principal element alloys within the system Al–Co–Cr–Fe–Mn–Ni–C	9
Phase equilibria of the Mg–Sn-Nd ternary system at 400 °C	9
Thermodynamic modeling of phase diagrams in Sm2O3-SiO2, Yb2O3-SiO2 and Lu2O3-SiO2 systems	9
New approach to the compound energy formalism (NACEF) Part II. Thermodynamic modelling of the Al–Nb system supported by first-principles calculations	9
Alloy composition and process design based on thermodynamic and kinetic simulation: The case of medium Mn steel	9
Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel	9
Critical reassessment of the H–Nb system and experimental investigation and thermodynamic modeling of the H–Nb–Zr system	8
Genomic materials design: CALculation of PHAse Dynamics	8
Phase equilibria at 500 °C of the Mg-Nd-Zn system in the region of 0–50 at%Nd	8
Metallurgical performance of Ca3TiFe2O8	8
First principles calculation of composition dependence tracer and interdiffusion with phase change in γ/γ′ superalloy: A case study of Ir/Ir3Nb	8
Experimental investigation and thermodynamic optimization of the Ni–Ta–Ti system	8
Experimental investigation and thermodynamic assessment of the Al-Zr-Mn system	8
Corrigendum to “Reply to comment on the paper ‘Thermodynamic, diffusion and precipitation behaviors in Cu-Ni-Si-Co alloys: Modeling and experimental validation’” [Calphad 92 (2026) 102905]	8
Experimental determination and thermodynamic assessment of the Dy-Fe-B system	8
Phase diagram evaluation and experimental characterization of the Al-Bi-Ge ternary system	8
Challenges in determining individual chemical potentials of system elements by Gibbs energy minimization	8
Phase equilibria and thermodynamic assessment of the Co–Cr binary system	8
Experiment investigation and thermodynamic assessment of the ternary Ti-Al-Hf system	8
Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments and modeling	7
Thermodynamic description of Mg–Zn–Sb system supported by experimental work and extrapolation to the Mg–Zn–Al–Sb quaternary system	7
Computational-thermodynamics-based martensite-start temperature models	7
First-principles-based statistical thermodynamic study of atomic interactions and phase stability in Ni-rich Ni-W alloys	7
Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation	7
Experimental investigation and thermodynamic optimization of the Sc-Sb binary system	7
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling	7
Experimental determination and thermodynamic assessment of the Fe-Dy-Y system	7
User-friendly and robust Calphad optimizations using Calphad Optimizer in FactSage	7

Experimental investigation and thermodynamic assessment of the ternary Ti–Zr–Si system	7
CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems	7
Phase diagrams of Bi–Sb–Se–Te system	7
Diffusion assessments for the Al–Cu–Ni system by diffusion triple experiment and two-dimensional diffusion simulation	7
Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys	7
Experimental investigation and thermodynamic calculation of the Si-Zr-Ag ternary system	7
Thermodynamic reassessment of Sn–Zr system assisted by DFT phonon calculations	7
Interest of the regular 2-state model for the description of unary liquids: Presentation of the formalism	7
Editorial Board	6
Diffusion coefficients and atomic mobilities in fcc Ag–Ge and Cu–Ge alloys: Experiment and modeling	6
High-throughput determination of interdiffusivity in fcc Cu-Al-Sn and Cu-Ni-Al-Sn alloys	6
Calphad-Type Description of Sugar alcohols potential candidate as phase change material	6
Application of polyhedron model to predict heat capacity of mixed oxides	6
Efficient acquisition of interdiffusion coefficients matrices and atomic mobilities of fcc Co–Mn–Cr alloys by combining diffusion couple experiments and HitDIC software	6
Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI	6
Editorial Board	6
High-pressure, high-temperature CALPHAD modelling of Ir–Os–Pt system	6
Thermodynamic assessment of the Cr–Mo–Si ternary system	6
Experimental investigation and thermodynamic calculation of the Al-Cr-Pd ternary system	6
Modified polyhedron model for predicting standard enthalpy of formation and entropy of mixed oxides	6
Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers	6
A novel photoluminescence theory and design rule based on solution entropy for rare earth ion doped alkaline metal silicates	6
Assessment of the precipitation kinetics of Al3Sc and Al3Li in binary alloys using an improved cluster dynamics model	6
A promising fuel for fast neutron spectrum Molten Salt Reactor: NaCl-ThCl	6
On models to describe the volume in the context of establishing high-pressure Gibbs energy databases	6
Thermodynamic coupling and interfacial non-equilibrium in a finite-diffusion model of microsegregation	6
Trapping mechanism of metastable β-Ga disclosed by its lattice stability optimization and nucleation behavior exploration	6
Interdiffusivity matrices and atomic mobilities in fcc Ni–Fe–Mo alloys: Experiment and modeling	6
High throughput determination of diffusion coefficients and hardness using diffusion couple technique of γ-phase Fe-Ni-Cu alloys at 1000 °C	6
Thermodynamic modeling of the Nd2O3-FeOx-CaO ternary system	6
Study on the evolution of phase relations in the Ti–Al–Nb/Cr systems at 0–50 at.% Al region	6
Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system	6
Phase equilibria and microstructure development in Mg-rich Mg-Gd-Sr alloys: Experiments and CALPHAD assessment	6
Thermodynamic assessment of the Ba–La–S and Ga–La–S systems	6
Experimental investigation and thermodynamic evaluation of the C–Fe–Zr ternary system	6
Thermodynamic re-assessment of the Al-Li-Zn system	6
Analytically differentiable metrics for phase stability	6
Thermodynamic study on the phase diagram of the Hg-Ca and Hg-Sr binary systems for dental amalgam restoration application	5
Use of third generation data for the pure elements to model the thermodynamics of binary alloy systems: Part 3 – The theoretical prediction of the Al–Si–Zn system	5
Corrigendum to “Thermodynamic assessment of the Ce-Rh system by the combination of ab-initio calculations and the CALPHAD approach” [Calphad 87 (2024) 102747]	5
Formation of eta phase during aging at 750–850 °C for Ni-base superalloys with different Ti/Al ratios	5
Phase transformation temperatures of the Sn–In–Ni–Zn quaternary system	5
Thermodynamic assessment of the Ni–Co-Re system and diffusion study of its fcc phase	5
Summary report of CALPHAD LI –Mannheim, Germany, May 2024	5
Third generation Calphad: Thermodynamic assessment of the Ni-Ga system with physics-based models	5
Thermodynamic reassessment of Fe–Nb–V system	5
Data-driven study of the enthalpy of mixing in the liquid phase	5
Bridging the gap between atomic scale and thermodynamics for structurally complex multiphase multi-element systems: Metallic borides in Al-based metal–matrix composites as a case study	5
Unveiling the thermodynamic landscape of liquid Ti–Al–Ni alloys through first-principles simulations	5
Applying the Effective Bond Energy Formalism (EBEF) to describe the mu (μ) and sigma (σ) phases in the Co-Cr-Ni-W system	5
Phase relations at 1573 K and 1673 K and thermodynamic assessment of ZrO2-SrO-BaO system	5
A validated phase-field model for spinodal decomposition in the ternary Fe–Cr–Co system under an external magnetic field	5
Generalized method of sensitivity analysis for uncertainty quantification in Calphad calculations	5
Ultra-light Mg–Li alloy by design to achieve unprecedented high stiffness using the CALPHAD approach	5
Reply to comment on the paper “Thermodynamic, diffusion and precipitation behaviors in Cu-Ni-Si-Co alloys: Modeling and experimental validation”	5
Acoustic and thermophysical aspects of AeZrH3 Perovskites for efficient hydrogen storage via d-band center: DFT+U study with van der Waals interactions	5
Assessed uncertainty in the Ti-W phase diagram combining experimental and ab-initio data	5
Identifying independent components and internal process order parameters in nonequilibrium multicomponent nonstoichiometric compounds	5
Thermodynamic assessment of the Ce H and CeNi5 H system	5
Quantification of thermodynamic properties for vaporisation reactions above solid Ga2O3 and In2O3 by Knudsen Effusion Mass Spectrometry	5
Thermodynamic assessment of the Eu-Rh system by the combination of ab-initio calculations and CALPHAD approach	5
The effect of carbon vacancy on the properties of ZrC by MEAM potentials	5
Experimental investigation and CALPHAD modeling of phase equilibria of the Cu–Ag–Zr system	5
PanEvolution: Integrating CALPHAD, microstructure modeling, and finite element method	4
Thermal conductivity modeling of the Si-rich region of Fe-Al-Si system by the CALPHAD method	4
Investigation of diffusivities and mechanical properties in BCC Ti rich Ti-Zr-Ta system	4
Thermodynamic modeling of the Ni-Ti-Cr system and the B2/B19′ martensitic transformation	4
Interdiffusion coefficients and atomic mobilities of Ti-rich Ti-Cr-Mo system	4
Experimental study and thermodynamic assessment of thermodynamic properties of pure Li2CO3 and K2CO3	4
Experimental investigation and thermodynamic re-assessment of the Fe-Ni-W phase diagram	4
Summary report of CALPHAD GLOBAL, 2021	4
Phase transition and thermodynamic properties of CaV2O6 at high temperature	4
Effect of alloying elements on the dissolution behavior of iron in magnesium melt	4
Vaporisation thermodynamic studies over <U3Sn7(cr) + USn2(cr)> and <USn2(cr) + USn(cr)> biphasic regions of U-Sn system using high temperature mass spectrometry	4
Pressure effect on ternary phase diagrams: Bi-Sb-Pb as a case study	4
CALPHAD and the materials genome A 10 year anniversary	4
Applying constraints to chemical equilibrium calculations through the use of virtual elements	4
Thermodynamic modeling of Mo–Os, W–Os and Mo–Os–W systems	4
Thermodynamic assessment of the Ce-Rh system by the combination of ab-initio calculations and the CALPHAD approach	4
Experimental investigation and thermodynamic assessment of the Ni–Zr–Y ternary system	4

Interdiffusion and atomic mobility of the Mg–Sn–Zn system	4
Corrigendum to “Temperature variable chemical model of bromide–sulfate solution interaction parameters and solid–liquid equilibria in the Na–K–Ca–Br–SO4–H2O system” [Calphad 36 (2012) 71–81]	4
Phase equilibria in the Co–Ta–W system at 1373 and 1473 K	3
Thermodynamic behavior of CrF2 corrosion product in the molten LiF-ThF4 salt system	3
Experimental investigation and thermodynamic calculation of phase equilibria in the ternary Si-Zn-Zr system	3
A computational free energy reference for mechanically unstable phases	3
Optimization of heat capacities of wurtzite phases as a single system and thermodynamic properties of nihonium nitride	3
Numerical simulation of dendritic growth during solidification process using multiphase-field model aided with machine learning method	3
Experimental investigation and thermodynamic calculation of the Co–Zn–Zr ternary system	3
Development of a computational thermodynamics EERZ model for the improvement of hot rolled light steel profiles steel refining	3
Exploration of high-ductility ternary refractory complex concentrated alloys using first-principles calculations and machine learning	3
Thermodynamic descriptions of ternary Al–Si–Yb system and their application to understand solidification behaviors of Yb-modified Al–Si alloys	3
Reply to comment on the paper “Experimental investigation of the Ni-V-W ternary phase diagram”	3
Summary report of CALPHAD LII – Busan, Republic of Korea, 2025	3
3rd generation CALPHAD modelling of high-melting pure elements aided by ab initio calculations: case study on Mo	3
Experimental investigation and thermodynamic calculation of the Cu–Cr–Ti ternary system	3
Preface	3
Editorial Board	3
Effect of the excess entropy on the calculated activity interaction coefficient under the Miedema model and extrapolation method	3
Thermodynamic modeling of B–Mo–Nb ternary system with modified B–Nb description	3
hP8-to-cP4 structural transition in Ni3In compounds at high temperature and pressure: Theoretical assessment of compression and phase stability information	3
Multi-objective optimization design of Al-Si alloys based on machine learning	3
Thermodynamic description of aluminum -cadmium-magnesium system	3
Role of Cr in Mn-rich precipitates for Al–Mn–Cr–Zr-based alloys tailored for additive manufacturing	3
Experimental investigation of Ag–Pd–Sn ternary system	3
Experimental and thermodynamic assessment of the Cu–In system	3
An experimental study and thermodynamic evaluation of the Ti-poor part of the Ni−Ti−Ru ternary system	3
Thermodynamically informed graph for interpretable and extensible machine learning: Martensite start temperature prediction	3
Thermodynamic re-optimization of the ACl -MgCl2 (A=Na, K, Rb, Cs and Ca, x=1 or 2) systems	3
High-throughput determination of diffusivities and atomic mobilities for the Ni–Si–V fcc phase	3
Thermodynamic data of a promising magnetic material MnCr2O4 and thermodynamic analysis of its application process	3
Phase diagrams of the thermoelectric Bi–Sb–Se system	3
High-throughput determination of mechanical and diffusion properties in the Ti–Nb–Fe alloys	3
Extension of the modified quasichemical model in the distinguishable-pair approximation to multicomponent solutions via an on-the-fly interpolation framework	3
Phase composition and liquidus temperatures of the CaO–SiO2–MgO-13 wt%Al2O3–TiO2 system in reduction conditions	3
CALPHAD-guided suppression of detrimental Fe-containing phases in secondary aluminum alloys	3
Heat capacity and enthalpy of palladium: A critical analysis of experimental information	2
Experimental investigation and thermodynamic description of binary Er-Si and ternary Al-Si-Er systems	2
Assessment of atomic mobilities in the Al-Li fcc_A1 phase	2
Extending SLUSCHI for automated diffusion calculations	2
The power of computational thermochemistry in high-temperature process design and optimization: Part 2 – Pyrometallurgical process modeling using FactFlow	2
Thermodynamic description of the binary Al–V and ternary Al–Cr–V systems	2
Phase equilibria in the Al–Fe–Mo system	2
Experimental determination of phase equilibria in the Sm-Co-Zr ternary system	2
Thermodynamic assessment of the Al-Mo-Nb ternary system for efficient design of Al-Mo-Nb-Ti alloys	2
Catastrophe theory and thermodynamic instability to predict congruent melting temperature of crystals	2
Thermodynamic modeling of the Mg-Zn-Nd system and its application to solidification	2
Editorial Board	2
The phase equilibria in the Ho-Fe-Ti ternary system at 1173 K	2
Thermodynamic description of the La–Co–Fe and Ce–Co–Fe ternary systems	2
Contribution to the Ti–Co–Sn system	2
Phase equilibria in Zn–Nb–Ti ternary system at 600 and 450 °C	2
Thermodynamic assessment of the CaO–Al2O3–Sc2O3 ternary system	2
Implementation of an extensible property modeling framework in ESPEI with applications to molar volume and elastic stiffness models	2
Thermodynamic analysis for solidification path of simulated ex-vessel corium	2
Experiment investigation and thermodynamic assessment of the ternary Ti–Mo-Hf system	2
aiMP and aiOQ databases in FactSage: Materials informatics relying on ab initio, machine learning and CALPHAD data	2
The isothermal section of the phase diagram of Gd-Mn-Ga (≤50 at.%Ga) ternary system at 873K	2
Thermodynamic properties of Na2MgSiO4: DFT calculation and experimental validation	2
A new algorithm to optimize thermodynamic parameters: Application to the Ag-Pd and La-C systems	2
Phase diagram and thermodynamic modeling of the Sb-O system	2
Thermodynamic reassessments of the Ti–Si–C/Ti–Si–N systems and thermodynamic calculations of CVD TiSiCN hard-coating based on the Ti–Si–C–N quaternary system	2
Thermodynamic assessment of the ternary Ni–Ti-Hf system	2
Ternary compounds and phase equilibria at 320 °C of the Mg–Zn–La system in the region below 50 at%La	2
Study on the γ + γ′ microstructure characterization of the Co–V–Zr system based on CALPHAD method	2
Interdiffusivity matrices and atomic mobilities in fcc Co–Ni–Si and Cu–Co–Ni–Si alloys: Experiment and modeling	2
Experimental investigation and thermodynamic re-assessment of the Fe-Co-W phase diagram	2
A third generation CalPhaD assessment of the Fe–Mn–Ti system part I: The binary subsystems Fe–Mn, Fe–Ti and Mn–Ti	2
Editorial Board	2
Solute clustering governed elastic properties in aluminum	2
Experimental study and thermodynamic calculation of the Y–Co–Fe system	2
Experimental and thermodynamic investigation of the Nd-Fe-Sm system	2
A new model for precipitation kinetics considering diffusion within the precipitates	2
Thermodynamic modeling of the Au-Sn-X (X=Bi, Zn, Ni) ternary systems	2
Phase equilibria of binary Ag–Se and ternary Ag–Pb–Se systems	2
Compound database for gaseous metal hydroxides and oxyhydroxides	2
Experimental determination of phase equilibria in the system Fe–Zr (0–100 at.% Zr) by using the “spot” technique, DSC, and XRD	2
Corrigendum to “Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives” [CALPHAD 82 (2023) 102580]	2
An experimental study on the phase equilibria of the CaO–MgO–SiO2–13%Al2O3–50%TiO2 system in air at 1450 °C	2
New approach to the compound energy formalism (NACEF) part I. Thermodynamic modeling based on the sublattice model	2
Thermodynamic modeling of KCl-PrCl3 and KCl-LiCl-PrCl3 systems	2
Experimental investigation and thermodynamic assessment of the Ag–Cr–Y and Ag–Cu–Y ternary systems	2
Hybrid calphad DFT modelling of the Mg–Al–Ca system	2
Experimental study of isothermal sections of the ZrO2–HfO2–Eu2O3 ternary diagram at 1500 °С and 1700 °С	2
Experimental studies of the quasi-binary system Na2SO4–NiSO4 by differential thermal analysis, calorimetry and X-ray diffraction	2
Experimental investigation of phase equilibria in the Mg–Gd–Er system	2
Application of the OpenCalphad software to optimization of the Au-Mg system	2