CALPHAD-Computer Coupling of Phase Diagrams and Thermochemistry

Article	Citations
Thermodynamic study of binary phase diagram iron-selenium	66
Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system	27
Study on the isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase	20
Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system	20
Thermodynamic assessment of the Ga–Lu system by the combination of ab-initio calculations and the CALPHAD approach	18
XTDB, an XML based format for Calphad databases	17
Investigation of the thermal stability of U – 9 wt. % Nb – 3 wt. % Zr alloys using drop calorimetry	17
Modelling the kinetics of bainite transformation with pre-existing martensite in High-Si steels	17
Correlation governs the impurity (Ti, Zr, Hf) diffusion in face−centered cubic iridium through first−principles calculation	17
Rheological properties of Al2O3–CaO–SiO2 slags	17
Reassessment of mobility parameters for Cantor High Entropy Alloys through an automated procedure	16
Phase transition, microstructure and solidification of Ce–La–Fe and Ce–Nd–Fe alloys: Experimental investigation and thermodynamic calculation	16
Study on diffusion and Kirkendall effect in diffusion triples for fcc Ni–Al–Ta alloys	16
HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys	15
Development of oxide melt solution calorimetry for transition metal diborides	15
Experimental determination of AlN in microalloyed steel and thermodynamic analysis	15
High-throughput measurements of interdiffusivities in fcc Co–Ni–Ta alloys at 1373K and 1473K	14
Experimental investigation of phase equilibria in the Al–Ag–Si system	14
Geometric acceleration of complex chemical equilibrium calculations — Algorithm and application to two- and three-component systems	14
Diffusion coefficients and atomic mobilities in the BCC phase of the Al–Nb–V system	13
Thermodynamic assessment of La–Fe–Si systems	13
Diffusivities and atomic mobilities in the fcc phase Ni-Fe-X (X=Mo, W) system	12
Reassessment of low-temperature Gibbs energies of BCC and FCC in steel for T0-temperature evaluation	12
Machine learning assisted CALPHAD framework for thermodynamic analysis of CVD SiO N thin films	12
Interdiffusion in BCC_B2 Ni–Ti–V alloys at 1223K–1323K	12

The composition dependences of thermodynamic, dynamic and structural properties of Al–Ni melts	12
Thermodynamic modeling of multicomponent MX phases (M= Nb,Ti,V; X=C,N) in steel	12
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	11
Thermodynamic properties of calcium antimonates from experiments and first principles	11
Thermodynamic modeling of the Co–Lu and Fe–Lu systems	11
Experimental phase equilibria of the Mg–Sn–Ce ternary system at 800 K	11
Viscosity database for ternary Cu–Cr–X (X=Ni, Si, Zr) alloys based on CALPHAD-type modeling	11
Experimental phase equilibria and thermodynamic modeling of the Al–Co–Ti ternary system	11
Study of slag formation behavior in iron ore pellets based on thermodynamic calculations and experiments	11
Thermodynamic assessment of RuO4 oxide	11
Application and evaluation of thermodynamic modeling on phase equilibria of the CaO–MgO–SiO2–Al2O3–TiO2 system	11
Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 at 1673K	10
Editorial Board	10
Thermodynamic evaluation and optimization of (LiF + ReF3) (Re = La, Nd, Gd, Yb, Y, Lu) binary systems	10
Phase equilibria of the Mg–Sn-Nd ternary system at 400 °C	10
Alloy composition and process design based on thermodynamic and kinetic simulation: The case of medium Mn steel	9
Thermodynamic assessment of the Ga–Gd, Ga–Nb and Gd–Nb binary phase diagrams towards the Ga–Gd–Nb system	9
Influence of boron grain boundary segregation on the results of thermodynamic calculations in the Fe-C-B-N system	9
Thermodynamic evaluation and optimization of the As–Co, As–Fe and As–Fe–S systems	9
CALPHAD modeling of κ- carbide dual ordering in Fe-	9
Corrigendum to “Experimental study and thermochemical assessment of the reciprocal system Li+, K+//Cl-, CO32-” [Calphad 83 (2023) 102603]	9
Thermodynamic modeling of phase diagrams in Sm2O3-SiO2, Yb2O3-SiO2 and Lu2O3-SiO2 systems	9
Editorial Board	9
Phase equilibria of FeOx-SiO2-Al2O3 slag system at 1200 °C and pO2 of 10−8.6 atm	8
Thermodynamic modeling of the Al–Co–W, Al–Ni–Ta and Co–Ni–W ternary systems	8
The origins, growth and current industrial impact of Calphad	8
Experimental investigation and thermodynamic assessment of the Al-Zr-Mn system	8
Experiment investigation and thermodynamic assessment of the ternary Ti-Al-Hf system	8
Phase equilibria at 500 °C of the Mg-Nd-Zn system in the region of 0–50 at%Nd	8
New approach to the compound energy formalism (NACEF) Part II. Thermodynamic modelling of the Al–Nb system supported by first-principles calculations	8
Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel	8
Challenges in determining individual chemical potentials of system elements by Gibbs energy minimization	8
Experimental determination and thermodynamic assessment of the Dy-Fe-B system	8
First principles calculation of composition dependence tracer and interdiffusion with phase change in γ/γ′ superalloy: A case study of Ir/Ir3Nb	8
Atomic mobilities and kinetic characteristics in the fcc phase of the Ni-Fe-Si system	8
Thermodynamic database for multi-principal element alloys within the system Al–Co–Cr–Fe–Mn–Ni–C	8
Metallurgical performance of Ca3TiFe2O8	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
Phase equilibria and thermodynamic assessment of the Co–Cr binary system	8
User-friendly and robust Calphad optimizations using Calphad Optimizer in FactSage	7
First-principles-based statistical thermodynamic study of atomic interactions and phase stability in Ni-rich Ni-W alloys	7
Phase diagram evaluation and experimental characterization of the Al-Bi-Ge ternary system	7
Thermodynamic description and electrical conductivity of the Ge-In-Zn system: Experiments and modeling	7
Experimental determination and thermodynamic assessment of the Fe-Dy-Y system	7
Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys	7
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling	7
Computational-thermodynamics-based martensite-start temperature models	7
Predicting kinetic interface condition for austenite to ferrite transformation by multi-component continuous growth model	7
Critical reassessment of the H–Nb system and experimental investigation and thermodynamic modeling of the H–Nb–Zr system	7

Phase diagrams of Bi–Sb–Se–Te system	7
Experimental investigation and thermodynamic calculation of the Si-Zr-Ag ternary system	7
Thermodynamic coupling in the computation of dendrite growth kinetics for multicomponent alloys	7
Comment on the paper "Experimental investigation of the Ni–V–W ternary phase diagram", Calphad: Comput. Coupling Phase Diagrams Thermochem. 76 (2022) 102384	7
Genomic materials design: CALculation of PHAse Dynamics	7
Diffusion assessments for the Al–Cu–Ni system by diffusion triple experiment and two-dimensional diffusion simulation	7
Experimental investigation and thermodynamic optimization of the Ni–Ta–Ti system	7
Study on the evolution of phase relations in the Ti–Al–Nb/Cr systems at 0–50 at.% Al region	6
Interest of the regular 2-state model for the description of unary liquids: Presentation of the formalism	6
Experimental investigation and thermodynamic optimization of the Sc-Sb binary system	6
Thermodynamic description of Mg–Zn–Sb system supported by experimental work and extrapolation to the Mg–Zn–Al–Sb quaternary system	6
Experimental investigation and thermodynamic description of Mg–Sc–Zn ternary system	6
Experimental investigation and thermodynamic calculation of the Al-Cr-Pd ternary system	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
Experimental investigation and thermodynamic evaluation of the C–Fe–Zr ternary system	6
Thermodynamic assessment of the Ba–La–S and Ga–La–S systems	6
Experimental investigation and thermodynamic assessment of the ternary Ti–Zr–Si system	6
Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation	6
Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers	6
Assessment of the precipitation kinetics of Al3Sc and Al3Li in binary alloys using an improved cluster dynamics model	6
CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems	6
Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI	6
Modified polyhedron model for predicting standard enthalpy of formation and entropy of mixed oxides	6
Thermodynamic modeling of the Nd2O3-FeOx-CaO ternary system	6
A novel photoluminescence theory and design rule based on solution entropy for rare earth ion doped alkaline metal silicates	6
Phase equilibria and microstructure development in Mg-rich Mg-Gd-Sr alloys: Experiments and CALPHAD assessment	6
Thermodynamic reassessment of Sn–Zr system assisted by DFT phonon calculations	6
Application of polyhedron model to predict heat capacity of mixed oxides	6
Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments and modeling	6
High-throughput determination of interdiffusivity in fcc Cu-Al-Sn and Cu-Ni-Al-Sn alloys	6
Diffusion coefficients and atomic mobilities in fcc Ag–Ge and Cu–Ge alloys: Experiment and modeling	6
Calphad-Type Description of Sugar alcohols potential candidate as phase change material	6
A promising fuel for fast neutron spectrum Molten Salt Reactor: NaCl-ThCl	6
Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system	6
Thermodynamic assessment of the Ce H and CeNi5 H system	5
Accelerating complex chemical equilibrium calculations — A review	5
Trapping mechanism of metastable β-Ga disclosed by its lattice stability optimization and nucleation behavior exploration	5
Editorial Board	5
High-pressure, high-temperature CALPHAD modelling of Ir–Os–Pt system	5
Editorial Board	5
A validated phase-field model for spinodal decomposition in the ternary Fe–Cr–Co system under an external magnetic field	5
Quantification of thermodynamic properties for vaporisation reactions above solid Ga2O3 and In2O3 by Knudsen Effusion Mass Spectrometry	5
Assessed uncertainty in the Ti-W phase diagram combining experimental and ab-initio data	5
Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study	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
On models to describe the volume in the context of establishing high-pressure Gibbs energy databases	5
Thermodynamic re-assessment of the Al-Li-Zn system	5
Thermodynamic coupling and interfacial non-equilibrium in a finite-diffusion model of microsegregation	5
Analytically differentiable metrics for phase stability	5
High throughput determination of diffusion coefficients and hardness using diffusion couple technique of γ-phase Fe-Ni-Cu alloys at 1000 °C	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
Unveiling the thermodynamic landscape of liquid Ti–Al–Ni alloys through first-principles simulations	5
Phase relations at 1573 K and 1673 K and thermodynamic assessment of ZrO2-SrO-BaO system	5
Formation of eta phase during aging at 750–850 °C for Ni-base superalloys with different Ti/Al ratios	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
Thermodynamic assessment of the Cr–Mo–Si ternary system	5
Interdiffusivity matrices and atomic mobilities in fcc Ni–Fe–Mo alloys: Experiment and modeling	5
Thermodynamic assessment of the Ni–Co-Re system and diffusion study of its fcc phase	5
Phase transformation temperatures of the Sn–In–Ni–Zn quaternary system	5
Identifying independent components and internal process order parameters in nonequilibrium multicomponent nonstoichiometric compounds	5
Generalized method of sensitivity analysis for uncertainty quantification in Calphad calculations	5
Applying constraints to chemical equilibrium calculations through the use of virtual elements	4
Experimental investigation and thermodynamic re-assessment of the Fe-Ni-W phase diagram	4
Effect of alloying elements on the dissolution behavior of iron in magnesium melt	4
Reply to comment on the paper “Thermodynamic, diffusion and precipitation behaviors in Cu-Ni-Si-Co alloys: Modeling and experimental validation”	4
Corrigendum to “Thermodynamic assessment of the Ce-Rh system by the combination of ab-initio calculations and the CALPHAD approach” [Calphad 87 (2024) 102747]	4
Vaporization studies on Mn-doped lead titanate	4
Thermodynamic reassessment of Fe–Nb–V system	4
Summary report of CALPHAD GLOBAL, 2021	4
Interdiffusion coefficients and atomic mobilities of Ti-rich Ti-Cr-Mo system	4
CALPHAD and the materials genome A 10 year anniversary	4
Thermodynamic modeling of the Ni-Ti-Cr system and the B2/B19′ martensitic transformation	4
Acoustic and thermophysical aspects of AeZrH3 Perovskites for efficient hydrogen storage via d-band center: DFT+U study with van der Waals interactions	4
Data-driven study of the enthalpy of mixing in the liquid phase	4
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	4
Experimental study and thermodynamic assessment of thermodynamic properties of pure Li2CO3 and K2CO3	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
Thermal conductivity modeling of the Si-rich region of Fe-Al-Si system by the CALPHAD method	4

Interdiffusion and atomic mobility of the Mg–Sn–Zn system	4
PanEvolution: Integrating CALPHAD, microstructure modeling, and finite element method	4
Thermodynamic study on the phase diagram of the Hg-Ca and Hg-Sr binary systems for dental amalgam restoration application	4
Experimental investigation and CALPHAD modeling of phase equilibria of the Cu–Ag–Zr system	4
Ultra-light Mg–Li alloy by design to achieve unprecedented high stiffness using the CALPHAD approach	4
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	4
Pressure effect on ternary phase diagrams: Bi-Sb-Pb as a case study	4
Experimental investigation and thermodynamic calculation of phase equilibria in the ternary Si-Zn-Zr system	3
Phase diagrams of the thermoelectric Bi–Sb–Se system	3
Experimental and thermodynamic assessment of the Cu–In system	3
Extension of the modified quasichemical model in the distinguishable-pair approximation to multicomponent solutions via an on-the-fly interpolation framework	3
A computational free energy reference for mechanically unstable phases	3
Thermodynamic assessment of the Ce-Rh system by the combination of ab-initio calculations and the CALPHAD approach	3
Reply to comment on the paper “Experimental investigation of the Ni-V-W ternary phase diagram”	3
Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase	3
Role of Cr in Mn-rich precipitates for Al–Mn–Cr–Zr-based alloys tailored for additive manufacturing	3
High-throughput determination of diffusivities and atomic mobilities for the Ni–Si–V fcc phase	3
Optimization of heat capacities of wurtzite phases as a single system and thermodynamic properties of nihonium nitride	3
Thermodynamic description of aluminum -cadmium-magnesium system	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
Multi-objective optimization design of Al-Si alloys based on 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
Experimental investigation and thermodynamic assessment of the Ni–Zr–Y ternary system	3
Experimental investigation and thermodynamic calculation of the Cu–Cr–Ti ternary system	3
Investigation of diffusivities and mechanical properties in BCC Ti rich Ti-Zr-Ta system	3
Phase transition and thermodynamic properties of CaV2O6 at high temperature	3
Phase composition and liquidus temperatures of the CaO–SiO2–MgO-13 wt%Al2O3–TiO2 system in reduction conditions	3
Exploration of high-ductility ternary refractory complex concentrated alloys using first-principles calculations and machine learning	3
Thermodynamic data of a promising magnetic material MnCr2O4 and thermodynamic analysis of its application process	3
CALPHAD-guided suppression of detrimental Fe-containing phases in secondary aluminum alloys	3
Thermodynamic re-optimization of the ACl -MgCl2 (A=Na, K, Rb, Cs and Ca, x=1 or 2) systems	3
Experimental investigation and thermodynamic calculation of the Co–Zn–Zr ternary system	3
Thermodynamically informed graph for interpretable and extensible machine learning: Martensite start temperature prediction	3
Vaporisation thermodynamic studies over <U3Sn7(cr) + USn2(cr)> and <USn2(cr) + USn(cr)> biphasic regions of U-Sn system using high temperature mass spectrometry	3
Thermodynamic modeling of B–Mo–Nb ternary system with modified B–Nb description	3
Thermodynamic modeling of Mo–Os, W–Os and Mo–Os–W systems	3
Editorial Board	3
A third generation CalPhaD assessment of the Fe–Mn–Ti system part I: The binary subsystems Fe–Mn, Fe–Ti and Mn–Ti	2
Effect of the excess entropy on the calculated activity interaction coefficient under the Miedema model and extrapolation method	2
High-throughput determination of mechanical and diffusion properties in the Ti–Nb–Fe alloys	2
Contribution to the Ti–Co–Sn system	2
A new algorithm to optimize thermodynamic parameters: Application to the Ag-Pd and La-C systems	2
Thermodynamic properties of Na2MgSiO4: DFT calculation and experimental validation	2
aiMP and aiOQ databases in FactSage: Materials informatics relying on ab initio, machine learning and CALPHAD data	2
Experimental determination of phase equilibria in the system Fe–Zr (0–100 at.% Zr) by using the “spot” technique, DSC, and XRD	2
New approach to the compound energy formalism (NACEF) part I. Thermodynamic modeling based on the sublattice model	2
Extending SLUSCHI for automated diffusion calculations	2
Phase equilibria of binary Ag–Se and ternary Ag–Pb–Se systems	2
The phase equilibria in the Ho-Fe-Ti ternary system at 1173 K	2
An experimental study and thermodynamic evaluation of the Ti-poor part of the Ni−Ti−Ru ternary system	2
Implementation of an extensible property modeling framework in ESPEI with applications to molar volume and elastic stiffness models	2
Experimental determination of phase equilibria in the Sm-Co-Zr ternary system	2
Genesis of plasticity-induced serrated metal flow in medium-Mn steel	2
Thermodynamic assessment of the ternary Ni–Ti-Hf system	2
Development of a computational thermodynamics EERZ model for the improvement of hot rolled light steel profiles steel refining	2
Interdiffusivity matrices and atomic mobilities in fcc Co–Ni–Si and Cu–Co–Ni–Si alloys: Experiment and modeling	2
Phase equilibria in the Co–Ta–W system at 1373 and 1473 K	2
Preface	2
Editorial Board	2
The power of computational thermochemistry in high-temperature process design and optimization: Part 2 – Pyrometallurgical process modeling using FactFlow	2
Corrigendum to “Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives” [CALPHAD 82 (2023) 102580]	2
Thermodynamic analysis for solidification path of simulated ex-vessel corium	2
Editorial Board	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
Thermodynamic description of the binary Al–V and ternary Al–Cr–V systems	2
Experiment investigation and thermodynamic assessment of the ternary Ti–Mo-Hf system	2
Thermodynamic behavior of CrF2 corrosion product in the molten LiF-ThF4 salt system	2
Associated solution model rebuilt	2
Numerical simulation of dendritic growth during solidification process using multiphase-field model aided with machine learning method	2
Application of the OpenCalphad software to optimization of the Au-Mg system	2
Thermodynamic assessment of the Al-Mo-Nb ternary system for efficient design of Al-Mo-Nb-Ti alloys	2
Experimental investigation of Ag–Pd–Sn ternary system	2
Thermodynamic assessment of the Co–Cu–Fe system and diffusion study of its fcc phase	2
Experimental investigation and thermodynamic assessment of the Ag–Cr–Y and Ag–Cu–Y ternary systems	2
Phase equilibria in the Al–Fe–Mo system	2
Experimental and thermodynamic investigation of the Nd-Fe-Sm 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
Assessment of atomic mobilities in the Al-Li fcc_A1 phase	2
Catastrophe theory and thermodynamic instability to predict congruent melting temperature of crystals	2
The isothermal section of the phase diagram of Gd-Mn-Ga (≤50 at.%Ga) ternary system at 873K	2
Experimental study of isothermal sections of the ZrO2–HfO2–Eu2O3 ternary diagram at 1500 °С and 1700 °С	2
Phase diagram and thermodynamic modeling of the Sb-O system	2
Experimental investigation and thermodynamic description of binary Er-Si and ternary Al-Si-Er systems	2
An experimental study on the phase equilibria of the CaO–MgO–SiO2–13%Al2O3–50%TiO2 system in air at 1450 °C	2
Experimental study and thermodynamic calculation of the Y–Co–Fe system	2
hP8-to-cP4 structural transition in Ni3In compounds at high temperature and pressure: Theoretical assessment of compression and phase stability information	2