CALPHAD-Computer Coupling of Phase Diagrams and Thermochemistry

Article	Citations
Thermodynamic assessment of the Ga–Lu system by the combination of ab-initio calculations and the CALPHAD approach	49
Thermodynamic study of binary phase diagram iron-selenium	26
XTDB, an XML based format for Calphad databases	22
Experimental investigation and thermodynamic modeling of the Mg–Cu–Ca ternary system	18
Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system	17
Rheological properties of Al2O3–CaO–SiO2 slags	16
Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system	16
Investigation of the thermal stability of U – 9 wt. % Nb – 3 wt. % Zr alloys using drop calorimetry	15
Study on the isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase	14
Study on diffusion and Kirkendall effect in diffusion triples for fcc Ni–Al–Ta alloys	14
Phase transition, microstructure and solidification of Ce–La–Fe and Ce–Nd–Fe alloys: Experimental investigation and thermodynamic calculation	14
Correlation governs the impurity (Ti, Zr, Hf) diffusion in face−centered cubic iridium through first−principles calculation	13
Diffusivities and atomic mobilities in the fcc phase Ni-Fe-X (X=Mo, W) system	13
Reassessment of mobility parameters for Cantor High Entropy Alloys through an automated procedure	13
Thermodynamic modeling of multicomponent MX phases (M= Nb,Ti,V; X=C,N) in steel	12
Geometric acceleration of complex chemical equilibrium calculations — Algorithm and application to two- and three-component systems	12
Development of oxide melt solution calorimetry for transition metal diborides	12
Experimental determination of AlN in microalloyed steel and thermodynamic analysis	12
Experimental investigation and thermodynamic modeling of the Mo–Co–B ternary system	12
High-throughput measurements of interdiffusivities in fcc Co–Ni–Ta alloys at 1373K and 1473K	12
Diffusivities and atomic mobilities in bcc Ti–Mo–Ta alloys	11
Experimental investigation of phase equilibria in the Al–Ag–Si system	11
Thermodynamic assessment of La–Fe–Si systems	11
Diffusion coefficients and atomic mobilities in the BCC phase of the Al–Nb–V system	11
The composition dependences of thermodynamic, dynamic and structural properties of Al–Ni melts	11

Experimental investigation of the Ni-V-W ternary phase diagrams	10
DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations	10
Thermodynamic properties of calcium antimonates from experiments and first principles	10
Experimental investigations on the quinary interdiffusivities in diffusion couples of NiAlCoCr alloy/CoCrFeNi high-entropy alloys	10
Experimental investigation and thermodynamic re-assessment of the Ti–Zn system and atomic mobility of its bcc phase	10
Experimental diffusion research and assessment of diffusional mobility in HCP Mg–Al-Ga ternary alloys	10
Interdiffusion in BCC_B2 Ni–Ti–V alloys at 1223K–1323K	10
Study of slag formation behavior in iron ore pellets based on thermodynamic calculations and experiments	10
Reassessment of low-temperature Gibbs energies of BCC and FCC in steel for T0-temperature evaluation	10
HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys	10
Phase relationship in Gd2O3-Nd2O3-ZrO2 system at 1673 K and 1873 K	10
Machine learning assisted CALPHAD framework for thermodynamic analysis of CVD SiO N thin films	10
A computational study on the mixing and reduction of slags from ferrochrome and stainless steel production	9
Viscosity database for ternary Cu–Cr–X (X=Ni, Si, Zr) alloys based on CALPHAD-type modeling	9
Thermodynamic evaluation and optimization of (LiF + ReF3) (Re = La, Nd, Gd, Yb, Y, Lu) binary systems	9
Experimental phase equilibria of the Mg–Sn–Ce ternary system at 800 K	9
Thermodynamic assessment of RuO4 oxide	9
Corrigendum to “Experimental study and thermochemical assessment of the reciprocal system Li+, K+//Cl-, CO32-” [Calphad 83 (2023) 102603]	8
Editorial Board	8
Thermodynamic assessment of the Ga–Gd, Ga–Nb and Gd–Nb binary phase diagrams towards the Ga–Gd–Nb system	8
Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 at 1673K	8
The origins, growth and current industrial impact of Calphad	8
Challenges in determining individual chemical potentials of system elements by Gibbs energy minimization	8
Critical reassessment of the H–Nb system and experimental investigation and thermodynamic modeling of the H–Nb–Zr system	8
Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel	8
Thermodynamic evaluation and optimization of the As–Co, As–Fe and As–Fe–S systems	8
Thermodynamic modeling of the Al–Co–W, Al–Ni–Ta and Co–Ni–W ternary systems	8
New approach to the compound energy formalism (NACEF) Part II. Thermodynamic modelling of the Al–Nb system supported by first-principles calculations	8
Phase equilibria of the Mg–Sn-Nd ternary system at 400 °C	8
Genomic materials design: CALculation of PHAse Dynamics	8
Thermodynamic database for multi-principal element alloys within the system Al–Co–Cr–Fe–Mn–Ni–C	8
CALPHAD modeling of κ- carbide dual ordering in Fe-	8
Alloy composition and process design based on thermodynamic and kinetic simulation: The case of medium Mn steel	8
Phase equilibria of FeOx-SiO2-Al2O3 slag system at 1200 °C and pO2 of 10−8.6 atm	8
Experimental investigation and thermodynamic optimization of the Al–Ni–Sc ternary system	8
Editorial Board	8
Use of third generation data for the elements to model the thermodynamics of binary alloy systems: Part 2 – The critical assessment of data for the Pb-Sn system	8
Experimental determination and thermodynamic assessment of the Dy-Fe-B system	8
Predicting kinetic interface condition for austenite to ferrite transformation by multi-component continuous growth model	7
Thermodynamic assessment of the Fe–Ni–Rh–Ti system	7
Phase equilibria at 500 °C of the Mg-Nd-Zn system in the region of 0–50 at%Nd	7
Phase equilibria and thermodynamic assessment of the Co–Cr binary system	7
First principles calculation of composition dependence tracer and interdiffusion with phase change in γ/γ′ superalloy: A case study of Ir/Ir3Nb	7
The phase diagram of the MnTe–SnTe–Sb2Te3 ternary system and synthesis of the iso- and aliovalent cation-substituted solid solutions	7
Effects of Al2O3 and “Cr2O3” on phase equilibria of the system “FeO”−MgO−SiO2 at iron saturation	7
Experiment investigation and thermodynamic assessment of the ternary Ti-Al-Hf system	7
Thermodynamic description and electrical conductivity of the Ge-In-Zn system: Experiments and modeling	7
Metallurgical performance of Ca3TiFe2O8	7
Thermodynamic coupling in the computation of dendrite growth kinetics for multicomponent alloys	6
Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys	6

Diffusion coefficients and atomic mobilities in fcc Ag–Ge and Cu–Ge alloys: Experiment and modeling	6
Comment on the paper "Experimental investigation of the Ni–V–W ternary phase diagram", Calphad: Comput. Coupling Phase Diagrams Thermochem. 76 (2022) 102384	6
A novel photoluminescence theory and design rule based on solution entropy for rare earth ion doped alkaline metal silicates	6
Experimental investigation and thermodynamic calculation of the Si-Zr-Ag ternary system	6
“2 1/2th<	6
Thermodynamic reassessment of Sn–Zr system assisted by DFT phonon calculations	6
Computational-thermodynamics-based martensite-start temperature models	6
Diffusion assessments for the Al–Cu–Ni system by diffusion triple experiment and two-dimensional diffusion simulation	6
User-friendly and robust Calphad optimizations using Calphad Optimizer in FactSage	6
Modified polyhedron model for predicting standard enthalpy of formation and entropy of mixed oxides	6
Thermodynamic description of Mg–Zn–Sb system supported by experimental work and extrapolation to the Mg–Zn–Al–Sb quaternary system	6
CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems	6
Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments and modeling	6
Experimental investigation and thermodynamic optimization of the Sc-Sb binary system	6
Application of polyhedron model to predict heat capacity of mixed oxides	6
Phase diagrams of Bi–Sb–Se–Te system	6
Phase diagram evaluation and experimental characterization of the Al-Bi-Ge ternary system	6
Assessment of the precipitation kinetics of Al3Sc and Al3Li in binary alloys using an improved cluster dynamics model	6
First-principles-based statistical thermodynamic study of atomic interactions and phase stability in Ni-rich Ni-W alloys	6
Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers	6
Experimental investigation and thermodynamic optimization of the Ni–Ta–Ti system	6
Size- and shape-dependent phase diagram of Ga-Sb nanoparticles	6
Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation	6
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling	6
Interest of the regular 2-state model for the description of unary liquids: Presentation of the formalism	6
Thermodynamic coupling and interfacial non-equilibrium in a finite-diffusion model of microsegregation	5
Experimental investigation and thermodynamic calculation of the Al-Cr-Pd ternary system	5
Thermodynamic assessment of the Cr–Mo–Si ternary system	5
Gaseous phase above Ru–O system: A thermodynamic data assessment	5
Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study	5
Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system	5
A promising fuel for fast neutron spectrum Molten Salt Reactor: NaCl-ThCl	5
Study on the evolution of phase relations in the Ti–Al–Nb/Cr systems at 0–50 at.% Al region	5
Editorial Board	5
Experimental investigation and thermodynamic evaluation of the C–Fe–Zr ternary system	5
Thermodynamic re-assessment of the Al-Li-Zn system	5
Efficient acquisition of interdiffusion coefficients matrices and atomic mobilities of fcc Co–Mn–Cr alloys by combining diffusion couple experiments and HitDIC software	5
Calphad-Type Description of Sugar alcohols potential candidate as phase change material	5
Experimental investigation and thermodynamic description of Mg–Sc–Zn ternary system	5
Analytically differentiable metrics for phase stability	5
Interdiffusivity matrices and atomic mobilities in fcc Ni–Fe–Mo alloys: Experiment and modeling	5
Trapping mechanism of metastable β-Ga disclosed by its lattice stability optimization and nucleation behavior exploration	5
Phase equilibria and microstructure development in Mg-rich Mg-Gd-Sr alloys: Experiments and CALPHAD assessment	5
High-throughput determination of interdiffusivity in fcc Cu-Al-Sn and Cu-Ni-Al-Sn alloys	5
Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI	5
Experimental investigation, thermodynamic modeling and solidified microstructure of the Cu–Ti–Nb ternary system	4
Editorial Board	4
Binary Ti–Fe system. Part II: Modelling of pressure-dependent phase stabilities	4
Thermodynamic reassessment of Fe–Nb–V system	4
Data-driven study of the enthalpy of mixing in the liquid phase	4
Vaporization studies on Mn-doped lead titanate	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
Accelerating complex chemical equilibrium calculations — A review	4
Identifying independent components and internal process order parameters in nonequilibrium multicomponent nonstoichiometric compounds	4
Summary report of CALPHAD LI –Mannheim, Germany, May 2024	4
Thermodynamic assessment of the Ni–Co-Re system and diffusion study of its fcc phase	4
High throughput determination of diffusion coefficients and hardness using diffusion couple technique of γ-phase Fe-Ni-Cu alloys at 1000 °C	4
On models to describe the volume in the context of establishing high-pressure Gibbs energy databases	4
The effect of carbon vacancy on the properties of ZrC by MEAM potentials	4
Unveiling the thermodynamic landscape of liquid Ti–Al–Ni alloys through first-principles simulations	4
Third generation Calphad: Thermodynamic assessment of the Ni-Ga system with physics-based models	4
Experimental investigation and CALPHAD modeling of phase equilibria of the Cu–Ag–Zr system	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
Quantification of thermodynamic properties for vaporisation reactions above solid Ga2O3 and In2O3 by Knudsen Effusion Mass Spectrometry	4
Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study	4
Thermodynamic study on the phase diagram of the Hg-Ca and Hg-Sr binary systems for dental amalgam restoration application	4
Formation of eta phase during aging at 750–850 °C for Ni-base superalloys with different Ti/Al ratios	4
Phase relations at 1573 K and 1673 K and thermodynamic assessment of ZrO2-SrO-BaO system	4
Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems	4
Thermodynamic calculation of S−Sb system and Cu−S−Sb system	4
Ultra-light Mg–Li alloy by design to achieve unprecedented high stiffness using the CALPHAD approach	4
Experimental investigation and thermodynamic re-assessment of the Fe-Ni-W phase diagram	4
Experimental study and thermodynamic assessment of thermodynamic properties of pure Li2CO3 and K2CO3	4
Sm–Ti binary thermodynamic database and phase diagram	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
Generalized method of sensitivity analysis for uncertainty quantification in Calphad calculations	4
Phase transformation temperatures of the Sn–In–Ni–Zn quaternary system	4
Thermodynamic assessment of the Ce H and CeNi5 H system	4
Thermodynamic assessment of the Eu-Rh system by the combination of ab-initio calculations and CALPHAD approach	4
Thermodynamic assessment of the Ce-Rh system by the combination of ab-initio calculations and the CALPHAD approach	3

Heat capacities and standard entropies and enthalpies of some compounds essential for steelmaking and refractory design approximated by Debye-Einstein integrals	3
Reply to comment on the paper “Experimental investigation of the Ni-V-W ternary phase diagram”	3
Thermodynamic re-optimization of the ACl -MgCl2 (A=Na, K, Rb, Cs and Ca, x=1 or 2) systems	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
Thermodynamic modeling of the Ni-Ti-Cr system and the B2/B19′ martensitic transformation	3
Thermodynamically informed graph for interpretable and extensible machine learning: Martensite start temperature prediction	3
CALPHAD and the materials genome A 10 year anniversary	3
Experimental investigation and thermodynamic calculation of the Co–Zn–Zr ternary system	3
Summary report of CALPHAD GLOBAL, 2021	3
Pressure effect on ternary phase diagrams: Bi-Sb-Pb as a case study	3
Experimental investigation and thermodynamic assessment of the Ni–Zr–Y ternary 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 thermodynamic assessment of the Mg–Sn–Sb ternary system	3
CALPHAD-guided suppression of detrimental Fe-containing phases in secondary aluminum alloys	3
High-throughput determination of diffusivities and atomic mobilities for the Ni–Si–V fcc phase	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
Experimental and thermodynamic assessment of the Cu–In system	3
Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase	3
Editorial Board	3
Interdiffusion and atomic mobility of the Mg–Sn–Zn system	3
Phase diagrams of the thermoelectric Bi–Sb–Se system	3
Applying constraints to chemical equilibrium calculations through the use of virtual elements	3
Role of Cr in Mn-rich precipitates for Al–Mn–Cr–Zr-based alloys tailored for additive manufacturing	3
Effect of alloying elements on the dissolution behavior of iron in magnesium melt	3
Optimization of heat capacities of wurtzite phases as a single system and thermodynamic properties of nihonium nitride	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
Experimental investigation and thermodynamic calculation of the Cu–Cr–Ti ternary system	3
Exploration of high-ductility ternary refractory complex concentrated alloys using first-principles calculations and machine learning	3
Experimental investigation and thermodynamic calculation of phase equilibria in the ternary Si-Zn-Zr 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
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]	3
Thermodynamic modelling assessment of the ternary system Cs-Mo-O	3
PanEvolution: Integrating CALPHAD, microstructure modeling, and finite element method	3
Corrigendum to “Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives” [CALPHAD 82 (2023) 102580]	2
Interdiffusivity matrices and atomic mobilities in fcc Co–Ni–Si and Cu–Co–Ni–Si alloys: Experiment and modeling	2
A new model for precipitation kinetics considering diffusion within the precipitates	2
Preface	2
Thermodynamic behavior of CrF2 corrosion product in the molten LiF-ThF4 salt system	2
A new algorithm to optimize thermodynamic parameters: Application to the Ag-Pd and La-C systems	2
Effect of the excess entropy on the calculated activity interaction coefficient under the Miedema model and extrapolation method	2
Application of the OpenCalphad software to optimization of the Au-Mg system	2
Thermodynamic assessment of the Co–Cu–Fe system and diffusion study of its fcc phase	2
High-throughput determination of mechanical and diffusion properties in the Ti–Nb–Fe alloys	2
Thermodynamic assessment of the ternary Ni–Ti-Hf 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 modeling of CaO-SiO2-VOx system by the generalized central atom model	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
Contribution to the Ti–Co–Sn system	2
Experimental determination of phase equilibria in the system Fe–Zr (0–100 at.% Zr) by using the “spot” technique, DSC, and XRD	2
Experimental investigation and thermodynamic description of binary Er-Si and ternary Al-Si-Er systems	2
Phase diagram and thermodynamic modeling of the Sb-O system	2
Thermodynamic description of the binary Al–V and ternary Al–Cr–V systems	2
Phase equilibria of binary Ag–Se and ternary Ag–Pb–Se systems	2
Experiment investigation and thermodynamic assessment of the ternary Ti–Mo-Hf system	2
Numerical simulation of dendritic growth during solidification process using multiphase-field model aided with machine learning method	2
Phase equilibria in the Co–Ta–W system at 1373 and 1473 K	2
Development of a computational thermodynamics EERZ model for the improvement of hot rolled light steel profiles steel refining	2
Phase composition and liquidus temperatures of the CaO–SiO2–MgO-13 wt%Al2O3–TiO2 system in reduction conditions	2
Experimental determination of phase equilibria in the Sm-Co-Zr ternary system	2
Associated solution model rebuilt	2
Experimental study and thermodynamic calculation of the Y–Co–Fe system	2
Implementation of an extensible property modeling framework in ESPEI with applications to molar volume and elastic stiffness models	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 of isothermal sections of the ZrO2–HfO2–Eu2O3 ternary diagram at 1500 °С and 1700 °С	2
The isothermal section of the phase diagram of Gd-Mn-Ga (≤50 at.%Ga) ternary system at 873K	2
Coupled experimental phase diagram study and thermodynamic optimization of the Na2O–B2O3–Fe2O3 system in air	2
An experimental study and thermodynamic evaluation of the Ti-poor part of the Ni−Ti−Ru ternary system	2
Genesis of plasticity-induced serrated metal flow in medium-Mn steel	2
Phase equilibria investigation of the Al–Ni–Er ternary system at 600 °C and 700 °C	2
Experimental investigation of Ag–Pd–Sn ternary system	2
Thermodynamic data of a promising magnetic material MnCr2O4 and thermodynamic analysis of its application process	2
hP8-to-cP4 structural transition in Ni3In compounds at high temperature and pressure: Theoretical assessment of compression and phase stability information	2
The power of computational thermochemistry in high-temperature process design and optimization: Part 2 – Pyrometallurgical process modeling using FactFlow	2
Editorial Board	2
Experimental investigation and thermodynamic assessment of the Ag–Cr–Y and Ag–Cu–Y ternary systems	2