CALPHAD-Computer Coupling of Phase Diagrams and Thermochemistry

Article	Citations
Thermodynamic study of binary phase diagram iron-selenium	32
Study on the isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase	26
Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system	24
Experimental investigation and thermodynamic modeling of the Mg–Cu–Ca ternary system	23
Correlation governs the impurity (Ti, Zr, Hf) diffusion in face−centered cubic iridium through first−principles calculation	19
Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system	17
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	15
Thermodynamic assessment of the Ga–Lu system by the combination of ab-initio calculations and the CALPHAD approach	15
Binary Ti–Fe system. Part I: Experimental investigation at high pressure	15
Investigation of the thermal stability of U – 9 wt. % Nb – 3 wt. % Zr alloys using drop calorimetry	15
Reassessment of mobility parameters for Cantor High Entropy Alloys through an automated procedure	14
Rheological properties of Al2O3–CaO–SiO2 slags	14
Thermodynamic assessment of La–Fe–Si systems	14
Experimental investigation and thermodynamic modeling of the Mo–Co–B ternary system	13
HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys	13
High-throughput measurements of interdiffusivities in fcc Co–Ni–Ta alloys at 1373K and 1473K	13
Experimental investigation of phase equilibria in the Al–Ag–Si system	13
The composition dependences of thermodynamic, dynamic and structural properties of Al–Ni melts	12
Diffusion coefficients and atomic mobilities in the BCC phase of the Al–Nb–V system	12
Diffusivities and atomic mobilities in bcc Ti–Mo–Ta alloys	12
Experimental determination of AlN in microalloyed steel and thermodynamic analysis	11
A computational experiment on deducing phase diagrams from spatial thermodynamic data using machine learning techniques	11
Experimental investigation of the Ni-V-W ternary phase diagrams	11
Geometric acceleration of complex chemical equilibrium calculations — Algorithm and application to two- and three-component systems	11

Experimental investigations on the quinary interdiffusivities in diffusion couples of NiAlCoCr alloy/CoCrFeNi high-entropy alloys	11
DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations	11
Thermodynamic modeling of the Te-X (X = Zr, Ce, Eu) systems	11
Thermodynamic modeling of multicomponent MX phases (M= Nb,Ti,V; X=C,N) in steel	11
Machine learning assisted CALPHAD framework for thermodynamic analysis of CVD SiO N thin films	11
Phase relationship in Gd2O3-Nd2O3-ZrO2 system at 1673 K and 1873 K	10
Thermodynamic assessment of RuO4 oxide	10
Thermodynamic assessment of the Co–Cr–Ni, Co–Cr–W and Co–Ni–W	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
Thermodynamic properties of calcium antimonates from experiments and first principles	10
Experimental investigation and thermodynamic optimization of the Al–Ni–Sc ternary system	10
Interdiffusion in BCC_B2 Ni–Ti–V alloys at 1223K–1323K	10
Experimental diffusion research and assessment of diffusional mobility in HCP Mg–Al-Ga ternary alloys	10
Experimental phase equilibria of the Mg–Sn–Ce ternary system at 800 K	10
Thermodynamic evaluation and optimization of (LiF + ReF3) (Re = La, Nd, Gd, Yb, Y, Lu) binary systems	10
Thermodynamic modelling of the Al–Co–Fe system	10
Experimental investigation and thermodynamic re-assessment of the Ti–Zn system and atomic mobility of its bcc phase	10
Viscosity database for ternary Cu–Cr–X (X=Ni, Si, Zr) alloys based on CALPHAD-type modeling	9
Experimental investigation and modeling of vapor-liquid equilibria for Bi–Zn and Bi–Sn–Zn systems at 10 Pa	9
Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 at 1673K	9
A computational study on the mixing and reduction of slags from ferrochrome and stainless steel production	9
Phase diagrams with the driving force and extent of reaction as axis variables	9
Corrigendum to “Experimental study and thermochemical assessment of the reciprocal system Li+, K+//Cl-, CO32-” [Calphad 83 (2023) 102603]	9
Editorial Board	9
Phase equilibria of the Mg–Sn-Nd ternary system at 400 °C	9
Thermodynamic evaluation and optimization of the As–Co, As–Fe and As–Fe–S systems	9
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
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
The origins, growth and current industrial impact of Calphad	8
Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel	8
Interdiffusion behaviors and mechanical properties of Zn–Cr system	8
Thermodynamic assessment of the Ga–Gd, Ga–Nb and Gd–Nb binary phase diagrams towards the Ga–Gd–Nb system	8
Interdiffusion and atomic mobilities in bcc V–X (X = Mn, Sn and Ni) alloys: Measurement and modeling	8
Alloy composition and process design based on thermodynamic and kinetic simulation: The case of medium Mn steel	8
Thermodynamic modeling of the Al–Co–W, Al–Ni–Ta and Co–Ni–W ternary systems	8
Phase equilibria of FeOx-SiO2-Al2O3 slag system at 1200 °C and pO2 of 10−8.6 atm	8
New approach to the compound energy formalism (NACEF) Part II. Thermodynamic modelling of the Al–Nb system supported by first-principles calculations	8
Experimental investigation and thermodynamic optimization of the Ni–Ta–Ti system	7
Phase diagram of Pb–Se–Te system I: Experimental study	7
Predicting kinetic interface condition for austenite to ferrite transformation by multi-component continuous growth model	7
Melting temperature prediction by thermoelastic instability: An ab initio modelling, for periclase (MgO)	7
Challenges in determining individual chemical potentials of system elements by Gibbs energy minimization	7
Metallurgical performance of Ca3TiFe2O8	7
Critical reassessment of the H–Nb system and experimental investigation and thermodynamic modeling of the H–Nb–Zr system	7
Mobilities of Ti and Fe in disordered TiFe-BCC assessed from new experimental data	7
Effects of Al2O3 and “Cr2O3” on phase equilibria of the system “FeO”−MgO−SiO2 at iron saturation	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

Computational-thermodynamics-based martensite-start temperature models	7
Thermodynamic assessment of the As-X (X=Si, Ge, Sn) binary systems	7
Thermodynamic description and electrical conductivity of the Ge-In-Zn system: Experiments and modeling	7
The phase diagram of the MnTe–SnTe–Sb2Te3 ternary system and synthesis of the iso- and aliovalent cation-substituted solid solutions	7
First principles calculation of composition dependence tracer and interdiffusion with phase change in γ/γ′ superalloy: A case study of Ir/Ir3Nb	7
Experimental determination and thermodynamic assessment of the Dy-Fe-B system	7
Genomic materials design: CALculation of PHAse Dynamics	7
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 description of Mg–Zn–Sb system supported by experimental work and extrapolation to the Mg–Zn–Al–Sb quaternary system	6
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling	6
Experimental investigation and thermodynamic optimization of the Sc-Sb binary system	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
Size- and shape-dependent phase diagram of Ga-Sb nanoparticles	6
User-friendly and robust Calphad optimizations using Calphad Optimizer in FactSage	6
First-principles-based statistical thermodynamic study of atomic interactions and phase stability in Ni-rich Ni-W alloys	6
Phase diagram evaluation and experimental characterization of the Al-Bi-Ge ternary system	6
Thermodynamic coupling in the computation of dendrite growth kinetics for multicomponent alloys	6
Assessment of the precipitation kinetics of Al3Sc and Al3Li in binary alloys using an improved cluster dynamics model	6
Phase diagrams of Bi–Sb–Se–Te system	6
Interest of the regular 2-state model for the description of unary liquids: Presentation of the formalism	6
Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments 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
Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys	6
Diffusion assessments for the Al–Cu–Ni system by diffusion triple experiment and two-dimensional diffusion simulation	6
Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation	6
Thermodynamic properties of sodium hexatitanate (Na2Ti6O13) at high temperature (298.15–1573 K)	6
“2 1/2th<	6
Diffusion coefficients and atomic mobilities in fcc Ag–Ge and Cu–Ge alloys: Experiment and modeling	5
A promising fuel for fast neutron spectrum Molten Salt Reactor: NaCl-ThCl	5
CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems	5
A novel photoluminescence theory and design rule based on solution entropy for rare earth ion doped alkaline metal silicates	5
Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study	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
High throughput determination of diffusion coefficients and hardness using diffusion couple technique of γ-phase Fe-Ni-Cu alloys at 1000 °C	5
Thermodynamic coupling and interfacial non-equilibrium in a finite-diffusion model of microsegregation	5
Experimental investigation and thermodynamic evaluation of the C–Fe–Zr ternary system	5
Experimental investigation and thermodynamic calculation of the Al-Cr-Pd ternary system	5
Experimental investigation and thermodynamic description of Mg–Sc–Zn ternary 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
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
Calphad-Type Description of Sugar alcohols potential candidate as phase change material	5
Thermodynamic assessments of the U–Nb–Mo and U–Nb–Cr ternary systems	5
Thermodynamic assessment of the Cr–Mo–Si ternary system	5
Analytically differentiable metrics for phase stability	5
On models to describe the volume in the context of establishing high-pressure Gibbs energy databases	5
Editorial Board	5
Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI	5
Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system	5
Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers	5
Addition of V2O5 and V2O3 to the CaO–FeO–Fe2O3–MgO–SiO2 database for vanadium distribution and viscosity calculations	5
Study on the evolution of phase relations in the Ti–Al–Nb/Cr systems at 0–50 at.% Al region	5
Thermodynamic re-assessment of the Al-Li-Zn system	5
Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems	5
Trapping mechanism of metastable β-Ga disclosed by its lattice stability optimization and nucleation behavior exploration	5
Gaseous phase above Ru–O system: A thermodynamic data assessment	5
Experimental investigation, thermodynamic modeling and solidified microstructure of the Cu–Ti–Nb ternary system	5
Identifying independent components and internal process order parameters in nonequilibrium multicomponent nonstoichiometric compounds	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
Phase relations at 1573 K and 1673 K and thermodynamic assessment of ZrO2-SrO-BaO system	4
Experimental investigation and thermodynamic description of the Fe–Mo–Zr system	4
Interdiffusivity matrices and atomic mobilities in fcc Ni–Fe–Mo alloys: Experiment and modeling	4
Generalized method of sensitivity analysis for uncertainty quantification in Calphad calculations	4
Thermodynamic reassessment of Fe–Nb–V system	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
Binary Ti–Fe system. Part II: Modelling of pressure-dependent phase stabilities	4
Third generation Calphad: Thermodynamic assessment of the Ni-Ga system with physics-based models	4
Thermodynamic activity of solute in multicomponent alloy from first-principles: Excess Mg in Mg3(Sb1-Bi )2 as an example	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 re-assessment and liquidus projection of the Cu–Ni–Ti system	4
Accelerating complex chemical equilibrium calculations — A review	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
Experimental investigation and CALPHAD modeling of phase equilibria of the Cu–Ag–Zr system	4
Sm–Ti binary thermodynamic database and phase diagram	4
Thermodynamic study on the phase diagram of the Hg-Ca and Hg-Sr binary systems for dental amalgam restoration application	4
Experimental study and thermodynamic assessment of thermodynamic properties of pure Li2CO3 and K2CO3	4

Unveiling the thermodynamic landscape of liquid Ti–Al–Ni alloys through first-principles simulations	4
Formation of eta phase during aging at 750–850 °C for Ni-base superalloys with different Ti/Al ratios	4
Thermodynamic assessment of the Ni–Co-Re system and diffusion study of its fcc phase	4
An Overview of CALPHAD XLVIII (Singapore)	4
The effect of carbon vacancy on the properties of ZrC by MEAM potentials	4
Thermodynamic calculation of S−Sb system and Cu−S−Sb system	4
On the use of Boltzmann's transformation to solve diffusion problems	4
Rapid screening of high-throughput ground state predictions	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
Ultra-light Mg–Li alloy by design to achieve unprecedented high stiffness using the CALPHAD approach	4
Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase	3
Experimental investigation and thermodynamic calculation of the Cu–Cr–Ti ternary system	3
Applying constraints to chemical equilibrium calculations through the use of virtual elements	3
CALPHAD and the materials genome A 10 year anniversary	3
Editorial Board	3
Vaporization studies on Mn-doped lead titanate	3
Role of Cr in Mn-rich precipitates for Al–Mn–Cr–Zr-based alloys tailored for additive manufacturing	3
CALPHAD-guided suppression of detrimental Fe-containing phases in secondary aluminum alloys	3
Experimental investigation and thermodynamic re-assessment of the Fe-Ni-W phase diagram	3
Experimental investigation and CALPHAD modeling of the Cu–Cr–Si ternary system	3
Pressure effect on ternary phase diagrams: Bi-Sb-Pb as a case study	3
Experimental investigation and thermodynamic calculation of the Co–Zn–Zr ternary system	3
High-throughput determination of diffusivities and atomic mobilities for the Ni–Si–V fcc phase	3
Thermodynamic assessment of the Ce-Rh system by the combination of ab-initio calculations and the CALPHAD approach	3
Thermodynamic modeling of the Ni-Ti-Cr system and the B2/B19′ martensitic transformation	3
Optimization of heat capacities of wurtzite phases as a single system and thermodynamic properties of nihonium nitride	3
Summary report of CALPHAD GLOBAL, 2021	3
Phase diagrams of the thermoelectric Bi–Sb–Se system	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 study and thermodynamic modeling of the Cu–Sn–Si–O system and sub-systems	3
Experimental investigation and thermodynamic assessment of the Ni–Zr–Y ternary system	3
Phase transition and thermodynamic properties of CaV2O6 at high temperature	3
Thermodynamic re-optimization of the ACl -MgCl2 (A=Na, K, Rb, Cs and Ca, x=1 or 2) systems	3
Thermodynamic modeling of Mo–Os, W–Os and Mo–Os–W systems	3
Interdiffusion and atomic mobility of the Mg–Sn–Zn system	3
Investigation of diffusivities and mechanical properties in BCC Ti rich Ti-Zr-Ta system	3
Experimental investigation and thermodynamic calculation of phase equilibria in the ternary Si-Zn-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
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
Exploration of high-ductility ternary refractory complex concentrated alloys using first-principles calculations and machine learning	3
Effect of alloying elements on the dissolution behavior of iron in magnesium melt	3
Thermodynamic modelling of the ternary Bi-Ga-Te system for potential application in thermoelectric materials	2
Application of the OpenCalphad software to optimization of the Au-Mg system	2
Phase equilibria investigation of the Al–Ni–Er ternary system at 600 °C and 700 °C	2
Associated solution model rebuilt	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
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 assessment of the Co–Cu–Fe system and diffusion study of its fcc phase	2
A new model for precipitation kinetics considering diffusion within the precipitates	2
Thermodynamic data of a promising magnetic material MnCr2O4 and thermodynamic analysis of its application process	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 determination of phase equilibria in the system Fe–Zr (0–100 at.% Zr) by using the “spot” technique, DSC, and XRD	2
Thermodynamic descriptions of ternary Al–Si–Yb system and their application to understand solidification behaviors of Yb-modified Al–Si alloys	2
Experimental and thermodynamic assessment of the Cu–In system	2
Thermodynamic assessment of the ternary Ni–Ti-Hf system	2
A new algorithm to optimize thermodynamic parameters: Application to the Ag-Pd and La-C systems	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
Genesis of plasticity-induced serrated metal flow in medium-Mn steel	2
High-throughput determination of mechanical and diffusion properties in the Ti–Nb–Fe alloys	2
Experiment investigation and thermodynamic assessment of the ternary Ti–Mo-Hf system	2
Corrigendum to “Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives” [CALPHAD 82 (2023) 102580]	2
Experimental investigation and thermodynamic assessment of the Ag–Cr–Y and Ag–Cu–Y ternary systems	2
Preface	2
Editorial Board	2
Phase equilibria in the Co–Ta–W system at 1373 and 1473 K	2
Coupled experimental phase diagram study and thermodynamic optimization of the Na2O–B2O3–Fe2O3 system in air	2
Phase equilibria of binary Ag–Se and ternary Ag–Pb–Se systems	2
Numerical simulation of dendritic growth during solidification process using multiphase-field model aided with machine learning method	2
Generic energy formalism for reciprocal quadruplets within the two-sublattice quasichemical model	2
Thermodynamically informed graph for interpretable and extensible machine learning: Martensite start temperature prediction	2
Reply to comment on the paper “Experimental investigation of the Ni-V-W ternary phase diagram”	2
Effect of the excess entropy on the calculated activity interaction coefficient under the Miedema model and extrapolation method	2
The isothermal section of the phase diagram of Gd-Mn-Ga (≤50 at.%Ga) ternary system at 873K	2
Interdiffusivity matrices and atomic mobilities in fcc Co–Ni–Si and Cu–Co–Ni–Si alloys: Experiment and modeling	2
Thermodynamic calculation and solidification behavior of the La-Pr-Fe and Ce-Pr-Fe ternary systems	2
Contribution to the Ti–Co–Sn system	2
Development of a computational thermodynamics EERZ model for the improvement of hot rolled light steel profiles steel refining	2
Implementation of an extensible property modeling framework in ESPEI with applications to molar volume and elastic stiffness models	2
An experimental study and thermodynamic evaluation of the Ti-poor part of the Ni−Ti−Ru ternary system	2
Thermodynamic modeling of CaO-SiO2-VOx system by the generalized central atom model	2
Phase composition and liquidus temperatures of the CaO–SiO2–MgO-13 wt%Al2O3–TiO2 system in reduction conditions	2
Thermodynamic behavior of CrF2 corrosion product in the molten LiF-ThF4 salt system	2
A thermodynamic assessment of the Mg–Sn–Sb ternary system	2
Thermodynamic description of the binary Al–V and ternary Al–Cr–V systems	2
Experimental determination of phase equilibria in the Sm-Co-Zr ternary system	2
Experimental investigation of Ag–Pd–Sn ternary system	2
Thermodynamic modeling of B–Mo–Nb ternary system with modified B–Nb description	2
Thermodynamic modelling assessment of the ternary system Cs-Mo-O	2
hP8-to-cP4 structural transition in Ni3In compounds at high temperature and pressure: Theoretical assessment of compression and phase stability information	2
Experimental study of isothermal sections of the ZrO2–HfO2–Eu2O3 ternary diagram at 1500 °С and 1700 °С	2
Experimental study and thermodynamic calculation of the Y–Co–Fe system	2