CALPHAD-Computer Coupling of Phase Diagrams and Thermochemistry

Article	Citations
Phase transition, microstructure and solidification of Ce–La–Fe and Ce–Nd–Fe alloys: Experimental investigation and thermodynamic calculation	31
Investigation of the thermal stability of U – 9 wt. % Nb – 3 wt. % Zr alloys using drop calorimetry	26
Binary Ti–Fe system. Part I: Experimental investigation at high pressure	24
Thermodynamic study of binary phase diagram iron-selenium	23
Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system	18
Study on the isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase	16
Rheological properties of Al2O3–CaO–SiO2 slags	16
Experimental investigation and thermodynamic modeling of the Mg–Cu–Ca ternary system	15
Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system	15
Reassessment of mobility parameters for Cantor High Entropy Alloys through an automated procedure	14
Correlation governs the impurity (Ti, Zr, Hf) diffusion in face−centered cubic iridium through first−principles calculation	14
Thermodynamic assessment of the Ga–Lu system by the combination of ab-initio calculations and the CALPHAD approach	14
Study on diffusion and Kirkendall effect in diffusion triples for fcc Ni–Al–Ta alloys	14
Experimental investigation of phase equilibria in the Al–Ag–Si system	13
Thermodynamic assessment of La–Fe–Si systems	13
High-throughput measurements of interdiffusivities in fcc Co–Ni–Ta alloys at 1373K and 1473K	12
Experimental investigation and thermodynamic modeling of the Mo–Co–B ternary system	12
HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys	12
Thermodynamic modeling of the Te-X (X = Zr, Ce, Eu) systems	11
Geometric acceleration of complex chemical equilibrium calculations — Algorithm and application to two- and three-component systems	11
Diffusion coefficients and atomic mobilities in the BCC phase of the Al–Nb–V system	11
Reassessment of low-temperature Gibbs energies of BCC and FCC in steel for T0-temperature evaluation	11
Thermodynamic modeling of multicomponent MX phases (M= Nb,Ti,V; X=C,N) in steel	11
Diffusivities and atomic mobilities in bcc Ti–Mo–Ta alloys	11
A computational experiment on deducing phase diagrams from spatial thermodynamic data using machine learning techniques	11

Experimental determination of AlN in microalloyed steel and thermodynamic analysis	11
The composition dependences of thermodynamic, dynamic and structural properties of Al–Ni melts	11
Machine learning assisted CALPHAD framework for thermodynamic analysis of CVD SiO N thin films	10
Experimental investigation and thermodynamic re-assessment of the Ti–Zn system and atomic mobility of its bcc phase	10
Study of slag formation behavior in iron ore pellets based on thermodynamic calculations and experiments	10
DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations	10
Experimental investigation of the Ni-V-W ternary phase diagrams	10
Experimental diffusion research and assessment of diffusional mobility in HCP Mg–Al-Ga ternary alloys	10
Thermodynamic modelling of the Al–Co–Fe system	10
Experimental investigations on the quinary interdiffusivities in diffusion couples of NiAlCoCr alloy/CoCrFeNi high-entropy alloys	10
Interdiffusion in BCC_B2 Ni–Ti–V alloys at 1223K–1323K	9
Thermodynamic properties of calcium antimonates from experiments and first principles	9
Thermodynamic assessment of RuO4 oxide	9
Thermodynamic assessment of the Co–Cr–Ni, Co–Cr–W and Co–Ni–W	9
Experimental phase equilibria of the Mg–Sn–Ce ternary system at 800 K	9
Phase relationship in Gd2O3-Nd2O3-ZrO2 system at 1673 K and 1873 K	9
Experimental investigation and thermodynamic optimization of the Al–Ni–Sc ternary system	9
Thermodynamic evaluation and optimization of (LiF + ReF3) (Re = La, Nd, Gd, Yb, Y, Lu) binary systems	9
Viscosity database for ternary Cu–Cr–X (X=Ni, Si, Zr) alloys based on CALPHAD-type modeling	9
Interdiffusion behaviors and mechanical properties of Zn–Cr system	8
A computational study on the mixing and reduction of slags from ferrochrome and stainless steel production	8
Thermodynamic modeling of the Al–Co–W, Al–Ni–Ta and Co–Ni–W ternary systems	8
Interdiffusion and atomic mobilities in bcc V–X (X = Mn, Sn and Ni) alloys: Measurement and modeling	8
Editorial Board	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 diagrams with the driving force and extent of reaction as axis variables	8
Experimental investigation and modeling of vapor-liquid equilibria for Bi–Zn and Bi–Sn–Zn systems at 10 Pa	7
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	7
Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel	7
The origins, growth and current industrial impact of Calphad	7
Challenges in determining individual chemical potentials of system elements by Gibbs energy minimization	7
Thermodynamic assessment of the Ga–Gd, Ga–Nb and Gd–Nb binary phase diagrams towards the Ga–Gd–Nb system	7
CALPHAD modeling of κ- carbide dual ordering in Fe-	7
Thermodynamic evaluation and optimization of the As–Co, As–Fe and As–Fe–S systems	7
Thermodynamic database for multi-principal element alloys within the system Al–Co–Cr–Fe–Mn–Ni–C	7
Phase diagram of Pb–Se–Te system I: Experimental study	7
Corrigendum to “Experimental study and thermochemical assessment of the reciprocal system Li+, K+//Cl-, CO32-” [Calphad 83 (2023) 102603]	7
Phase equilibria of the Mg–Sn-Nd ternary system at 400 °C	7
Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 at 1673K	7
Phase equilibria of FeOx-SiO2-Al2O3 slag system at 1200 °C and pO2 of 10−8.6 atm	7
Thermodynamic description and electrical conductivity of the Ge-In-Zn system: Experiments and modeling	7
Alloy composition and process design based on thermodynamic and kinetic simulation: The case of medium Mn steel	7
Computational-thermodynamics-based martensite-start temperature models	6
Genomic materials design: CALculation of PHAse Dynamics	6
Critical reassessment of the H–Nb system and experimental investigation and thermodynamic modeling of the H–Nb–Zr system	6
Thermodynamic assessment of the Fe–Ni–Rh–Ti system	6
Predicting kinetic interface condition for austenite to ferrite transformation by multi-component continuous growth model	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
Phase relationship in V2O3-rich region of the V2O3–CaO system between 1573–1773 K at PO2 = 10−10 and 10−11 atm	6
Thermodynamic coupling in the computation of dendrite growth kinetics for multicomponent alloys	6

Diffusion assessments for the Al–Cu–Ni system by diffusion triple experiment and two-dimensional diffusion simulation	6
Melting temperature prediction by thermoelastic instability: An ab initio modelling, for periclase (MgO)	6
Thermodynamic assessment of the As-X (X=Si, Ge, Sn) binary systems	6
Mobilities of Ti and Fe in disordered TiFe-BCC assessed from new experimental data	6
Phase equilibria at 500 °C of the Mg-Nd-Zn system in the region of 0–50 at%Nd	6
Thermodynamic description of Mg–Zn–Sb system supported by experimental work and extrapolation to the Mg–Zn–Al–Sb quaternary system	6
Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments and modeling	6
User-friendly and robust Calphad optimizations using Calphad Optimizer in FactSage	6
Effects of Al2O3 and “Cr2O3” on phase equilibria of the system “FeO”−MgO−SiO2 at iron saturation	6
First principles calculation of composition dependence tracer and interdiffusion with phase change in γ/γ′ superalloy: A case study of Ir/Ir3Nb	6
The phase diagram of the MnTe–SnTe–Sb2Te3 ternary system and synthesis of the iso- and aliovalent cation-substituted solid solutions	6
Metallurgical performance of Ca3TiFe2O8	6
Experimental investigation and thermodynamic optimization of the Ni–Ta–Ti system	6
Phase diagrams of Bi–Sb–Se–Te system	6
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling	6
Addition of V2O5 and V2O3 to the CaO–FeO–Fe2O3–MgO–SiO2 database for vanadium distribution and viscosity calculations	5
“2 1/2th<	5
CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems	5
Assessment of the precipitation kinetics of Al3Sc and Al3Li in binary alloys using an improved cluster dynamics model	5
Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI	5
Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation	5
On models to describe the volume in the context of establishing high-pressure Gibbs energy databases	5
Trapping mechanism of metastable β-Ga disclosed by its lattice stability optimization and nucleation behavior exploration	5
Thermodynamic re-assessment of the Al-Li-Zn system	5
Thermodynamic assessment of the Ni-Co-M1 (M1 = Re, Ru) and Ni-Re-M2 (M2 = W, Ta) superalloy systems over the whole composition	5
Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system	5
Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study	5
First-principles-based statistical thermodynamic study of atomic interactions and phase stability in Ni-rich Ni-W alloys	5
Experimental investigation and thermodynamic optimization of the Sc-Sb binary system	5
Interest of the regular 2-state model for the description of unary liquids: Presentation of the formalism	5
Thermodynamic properties of sodium hexatitanate (Na2Ti6O13) at high temperature (298.15–1573 K)	5
Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers	5
Editorial Board	5
A promising fuel for fast neutron spectrum Molten Salt Reactor: NaCl-ThCl	5
Diffusion coefficients and atomic mobilities in fcc Ag–Ge and Cu–Ge alloys: Experiment and modeling	5
Phase equilibria and microstructure development in Mg-rich Mg-Gd-Sr alloys: Experiments and CALPHAD assessment	5
Study on the evolution of phase relations in the Ti–Al–Nb/Cr systems at 0–50 at.% Al region	5
Thermodynamic reassessment of Sn–Zr system assisted by DFT phonon calculations	5
Size- and shape-dependent phase diagram of Ga-Sb nanoparticles	5
Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys	5
High-throughput determination of interdiffusivity in fcc Cu-Al-Sn and Cu-Ni-Al-Sn alloys	5
A novel photoluminescence theory and design rule based on solution entropy for rare earth ion doped alkaline metal silicates	5
Thermodynamic assessments of the U–Nb–Mo and U–Nb–Cr ternary systems	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
Experimental investigation and thermodynamic description of Mg–Sc–Zn ternary system	5
Calphad-Type Description of Sugar alcohols potential candidate as phase change material	5
Experimental investigation and thermodynamic evaluation of the C–Fe–Zr ternary system	4
Thermodynamic re-assessment and liquidus projection of the Cu–Ni–Ti system	4
Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems	4
An Overview of CALPHAD XLVIII (Singapore)	4
Thermodynamic assessment of the Eu-Rh system by the combination of ab-initio calculations and CALPHAD approach	4
The effect of carbon vacancy on the properties of ZrC by MEAM potentials	4
Experimental investigation, thermodynamic modeling and solidified microstructure of the Cu–Ti–Nb ternary system	4
Thermodynamic assessment of the Cr–Mo–Si ternary system	4
Gaseous phase above Ru–O system: A thermodynamic data assessment	4
Thermodynamic assessment of the Ce H and CeNi5 H system	4
Formation of eta phase during aging at 750–850 °C for Ni-base superalloys with different Ti/Al ratios	4
Interdiffusivity matrices and atomic mobilities in fcc Ni–Fe–Mo alloys: Experiment and modeling	4
Experimental investigation and thermodynamic calculation of the Al-Cr-Pd ternary system	4
Analytically differentiable metrics for phase stability	4
Thermodynamic coupling and interfacial non-equilibrium in a finite-diffusion model of microsegregation	4
Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study	4
Thermodynamic assessment of the Ni–Co-Re system and diffusion study of its fcc phase	4
Phase relations at 1573 K and 1673 K and thermodynamic assessment of ZrO2-SrO-BaO system	4
Experimental investigation and thermodynamic assessment of the Ni–Zr–Y ternary system	3
Summary report of CALPHAD GLOBAL, 2021	3
CALPHAD and the materials genome A 10 year anniversary	3
Experimental investigation and thermodynamic re-assessment of the Fe-Ni-W phase diagram	3
Experimental investigation and thermodynamic description of the Fe–Mo–Zr system	3
Thermodynamic reassessment of Fe–Nb–V system	3
Data-driven study of the enthalpy of mixing in the liquid phase	3
Thermodynamic study on the phase diagram of the Hg-Ca and Hg-Sr binary systems for dental amalgam restoration application	3
Binary Ti–Fe system. Part II: Modelling of pressure-dependent phase stabilities	3
Thermodynamic calculation of S−Sb system and Cu−S−Sb system	3
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	3
Experimental study and thermodynamic assessment of thermodynamic properties of pure Li2CO3 and K2CO3	3
Phase transition and thermodynamic properties of CaV2O6 at high temperature	3
Vaporization studies on Mn-doped lead titanate	3
Thermodynamic modeling of the Ni-Ti-Cr system and the B2/B19′ martensitic transformation	3
On the use of Boltzmann's transformation to solve diffusion problems	3

Thermodynamic assessment of the Ce-Rh system by the combination of ab-initio calculations and the CALPHAD approach	3
Sm–Ti binary thermodynamic database and phase diagram	3
Effect of alloying elements on the dissolution behavior of iron in magnesium melt	3
Corrigendum to “Thermodynamic assessment of the Ce-Rh system by the combination of ab-initio calculations and the CALPHAD approach” [Calphad 87 (2024) 102747]	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
Ultra-light Mg–Li alloy by design to achieve unprecedented high stiffness using the CALPHAD approach	3
Third generation Calphad: Thermodynamic assessment of the Ni-Ga system with physics-based models	3
Thermodynamic activity of solute in multicomponent alloy from first-principles: Excess Mg in Mg3(Sb1-Bi )2 as an example	3
Accelerating complex chemical equilibrium calculations — A review	3
Experimental investigation and CALPHAD modeling of phase equilibria of the Cu–Ag–Zr system	3
Heat capacities and standard entropies and enthalpies of some compounds essential for steelmaking and refractory design approximated by Debye-Einstein integrals	3
Pressure effect on ternary phase diagrams: Bi-Sb-Pb as a case study	3
Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase	3
Applying constraints to chemical equilibrium calculations through the use of virtual elements	3
Rapid screening of high-throughput ground state predictions	3
Interdiffusion and atomic mobility of the Mg–Sn–Zn system	3
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	3
Unveiling the thermodynamic landscape of liquid Ti–Al–Ni alloys through first-principles simulations	3
Quantification of thermodynamic properties for vaporisation reactions above solid Ga2O3 and In2O3 by Knudsen Effusion Mass Spectrometry	3
Generalized method of sensitivity analysis for uncertainty quantification in Calphad calculations	3
Experimental study and thermodynamic modeling of the Cu–Sn–Si–O system and sub-systems	3
Phase diagrams of the thermoelectric Bi–Sb–Se system	3
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
Thermodynamically informed graph for interpretable and extensible machine learning: Martensite start temperature prediction	2
Corrigendum to “Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives” [CALPHAD 82 (2023) 102580]	2
Reply to comment on the paper “Experimental investigation of the Ni-V-W ternary phase diagram”	2
Experimental investigation and CALPHAD modeling of the Cu–Cr–Si ternary system	2
Thermodynamic descriptions of ternary Al–Si–Yb system and their application to understand solidification behaviors of Yb-modified Al–Si alloys	2
Effect of the excess entropy on the calculated activity interaction coefficient under the Miedema model and extrapolation method	2
A new model for precipitation kinetics considering diffusion within the precipitates	2
The isothermal section of the phase diagram of Gd-Mn-Ga (≤50 at.%Ga) ternary system at 873K	2
A thermodynamic assessment of the Mg–Sn–Sb ternary system	2
Phase equilibria investigation of the Al–Ni–Er ternary system at 600 °C and 700 °C	2
Thermodynamic modelling assessment of the ternary system Cs-Mo-O	2
Preface	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
Thermodynamic re-optimization of the ACl -MgCl2 (A=Na, K, Rb, Cs and Ca, x=1 or 2) systems	2
An experimental study and thermodynamic evaluation of the Ti-poor part of the Ni−Ti−Ru ternary system	2
Editorial Board	2
Role of Cr in Mn-rich precipitates for Al–Mn–Cr–Zr-based alloys tailored for additive manufacturing	2
Experimental investigation and thermodynamic calculation of the Co–Zn–Zr ternary system	2
Thermodynamic data of a promising magnetic material MnCr2O4 and thermodynamic analysis of its application process	2
Modification of Lu's (2005) high pressure model for improved high pressure/high temperature extrapolations. Part I: Modeling of platinum at high pressure/high temperature	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
Experimental investigation and thermodynamic calculation of the Cu–Cr–Ti ternary system	2
hP8-to-cP4 structural transition in Ni3In compounds at high temperature and pressure: Theoretical assessment of compression and phase stability information	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 modeling of B–Mo–Nb ternary system with modified B–Nb description	2
An experimental study on the phase equilibria of the CaO–MgO–SiO2–13%Al2O3–50%TiO2 system in air at 1450 °C	2
Vaporisation thermodynamic studies over <U3Sn7(cr) + USn2(cr)> and <USn2(cr) + USn(cr)> biphasic regions of U-Sn system using high temperature mass spectrometry	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
Experimental investigation and thermodynamic calculation of phase equilibria in the ternary Si-Zn-Zr system	2
Exploration of high-ductility ternary refractory complex concentrated alloys using first-principles calculations and machine learning	2
Numerical simulation of dendritic growth during solidification process using multiphase-field model aided with machine learning method	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 determination of phase equilibria in the Sm-Co-Zr ternary system	2
Coupled experimental phase diagram study and thermodynamic optimization of the Na2O–B2O3–Fe2O3 system in air	2
Experimental and thermodynamic assessment of the Cu–In system	2
Thermodynamic behavior of CrF2 corrosion product in the molten LiF-ThF4 salt system	2
High-throughput determination of diffusivities and atomic mobilities for the Ni–Si–V fcc phase	2
Generic energy formalism for reciprocal quadruplets within the two-sublattice quasichemical model	2
Thermodynamic calculation and solidification behavior of the La-Pr-Fe and Ce-Pr-Fe ternary systems	2
Thermodynamic modelling of the ternary Bi-Ga-Te system for potential application in thermoelectric materials	2