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	42
Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system	29
Experimental investigation and thermodynamic modeling of the Mg–Cu–Ca ternary system	26
Rheological properties of Al2O3–CaO–SiO2 slags	19
Reassessment of mobility parameters for Cantor High Entropy Alloys through an automated procedure	17
Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system	17
Thermodynamic assessment of the Ga–Lu system by the combination of ab-initio calculations and the CALPHAD approach	16
Phase transition, microstructure and solidification of Ce–La–Fe and Ce–Nd–Fe alloys: Experimental investigation and thermodynamic calculation	16
Correlation governs the impurity (Ti, Zr, Hf) diffusion in face−centered cubic iridium through first−principles calculation	16
Thermodynamic assessment of La–Fe–Si systems	15
Binary Ti–Fe system. Part I: Experimental investigation at high pressure	15
Thermodynamic study of binary phase diagram iron-selenium	15
Investigation of the thermal stability of U – 9 wt. % Nb – 3 wt. % Zr alloys using drop calorimetry	15
Study on diffusion and Kirkendall effect in diffusion triples for fcc Ni–Al–Ta alloys	15
Experimental investigation and thermodynamic modeling of the Mo–Co–B ternary system	14
Experimental investigation of phase equilibria in the Al–Ag–Si system	14
High-throughput measurements of interdiffusivities in fcc Co–Ni–Ta alloys at 1373K and 1473K	13
Diffusion coefficients and atomic mobilities in the BCC phase of the Al–Nb–V system	12
The composition dependences of thermodynamic, dynamic and structural properties of Al–Ni melts	12
HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys	12
Geometric acceleration of complex chemical equilibrium calculations — Algorithm and application to two- and three-component systems	12
Experimental investigation of the Ni-V-W ternary phase diagrams	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
Machine learning assisted CALPHAD framework for thermodynamic analysis of CVD SiO N thin films	11

Thermodynamic modeling of the Te-X (X = Zr, Ce, Eu) systems	11
Reassessment of low-temperature Gibbs energies of BCC and FCC in steel for T0-temperature evaluation	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
Experimental investigations on the quinary interdiffusivities in diffusion couples of NiAlCoCr alloy/CoCrFeNi high-entropy alloys	10
Phase relationship in Gd2O3-Nd2O3-ZrO2 system at 1673 K and 1873 K	10
Thermodynamic assessment of RuO4 oxide	10
Study of slag formation behavior in iron ore pellets based on thermodynamic calculations and experiments	10
Interdiffusion in BCC_B2 Ni–Ti–V alloys at 1223K–1323K	10
Thermodynamic evaluation and optimization of (LiF + ReF3) (Re = La, Nd, Gd, Yb, Y, Lu) binary systems	10
Experimental investigation and thermodynamic optimization of the Al–Ni–Sc ternary system	10
DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations	10
Experimental diffusion research and assessment of diffusional mobility in HCP Mg–Al-Ga ternary alloys	10
Experimental investigation and thermodynamic re-assessment of the Ti–Zn system and atomic mobility of its bcc phase	10
Experimental phase equilibria of the Mg–Sn–Ce ternary system at 800 K	10
Thermodynamic modelling of the Al–Co–Fe system	10
Thermodynamic properties of calcium antimonates from experiments and first principles	9
Experimental investigation and modeling of vapor-liquid equilibria for Bi–Zn and Bi–Sn–Zn systems at 10 Pa	9
Thermodynamic modeling of the Al–Co–W, Al–Ni–Ta and Co–Ni–W ternary systems	9
A computational study on the mixing and reduction of slags from ferrochrome and stainless steel production	9
Editorial Board	9
Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 at 1673K	9
Viscosity database for ternary Cu–Cr–X (X=Ni, Si, Zr) alloys based on CALPHAD-type modeling	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
Phase equilibria of the Mg–Sn-Nd ternary system at 400 °C	8
Phase equilibria of FeOx-SiO2-Al2O3 slag system at 1200 °C and pO2 of 10−8.6 atm	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
Thermodynamic evaluation and optimization of the As–Co, As–Fe and As–Fe–S systems	8
Thermodynamic description and electrical conductivity of the Ge-In-Zn system: Experiments and modeling	8
Predicting kinetic interface condition for austenite to ferrite transformation by multi-component continuous growth model	8
Thermodynamic database for multi-principal element alloys within the system Al–Co–Cr–Fe–Mn–Ni–C	8
Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel	8
CALPHAD modeling of κ- carbide dual ordering in Fe-	8
New approach to the compound energy formalism (NACEF) Part II. Thermodynamic modelling of the Al–Nb system supported by first-principles calculations	8
The origins, growth and current industrial impact of Calphad	8
Phase diagram of Pb–Se–Te system I: Experimental study	8
Thermodynamic assessment of the As-X (X=Si, Ge, Sn) binary systems	8
Alloy composition and process design based on thermodynamic and kinetic simulation: The case of medium Mn steel	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
Mobilities of Ti and Fe in disordered TiFe-BCC assessed from new experimental data	8
Thermodynamic assessment of the Fe–Ni–Rh–Ti system	8
First principles calculation of composition dependence tracer and interdiffusion with phase change in γ/γ′ superalloy: A case study of Ir/Ir3Nb	7
Metallurgical performance of Ca3TiFe2O8	7
The phase diagram of the MnTe–SnTe–Sb2Te3 ternary system and synthesis of the iso- and aliovalent cation-substituted solid solutions	7
User-friendly and robust Calphad optimizations using Calphad Optimizer in FactSage	7
Experimental determination and thermodynamic assessment of the Dy-Fe-B system	7
Genomic materials design: CALculation of PHAse Dynamics	7

Computational-thermodynamics-based martensite-start temperature models	7
Critical reassessment of the H–Nb system and experimental investigation and thermodynamic modeling of the H–Nb–Zr system	7
Phase equilibria at 500 °C of the Mg-Nd-Zn system in the region of 0–50 at%Nd	7
Challenges in determining individual chemical potentials of system elements by Gibbs energy minimization	7
Effects of Al2O3 and “Cr2O3” on phase equilibria of the system “FeO”−MgO−SiO2 at iron saturation	7
Experimental investigation and thermodynamic optimization of the Ni–Ta–Ti system	7
Thermodynamic coupling in the computation of dendrite growth kinetics for multicomponent alloys	6
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling	6
Application of polyhedron model to predict heat capacity of mixed oxides	6
Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys	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
“2 1/2th<	6
Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers	6
Addition of V2O5 and V2O3 to the CaO–FeO–Fe2O3–MgO–SiO2 database for vanadium distribution and viscosity calculations	6
Assessment of the precipitation kinetics of Al3Sc and Al3Li in binary alloys using an improved cluster dynamics model	6
Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study	6
Phase diagram evaluation and experimental characterization of the Al-Bi-Ge ternary system	6
Thermodynamic reassessment of Sn–Zr system assisted by DFT phonon calculations	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
Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation	6
Experimental investigation and thermodynamic optimization of the Sc-Sb binary system	6
First-principles-based statistical thermodynamic study of atomic interactions and phase stability in Ni-rich Ni-W alloys	6
A novel photoluminescence theory and design rule based on solution entropy for rare earth ion doped alkaline metal silicates	6
Phase diagrams of Bi–Sb–Se–Te system	6
High-throughput determination of interdiffusivity in fcc Cu-Al-Sn and Cu-Ni-Al-Sn alloys	6
Diffusion assessments for the Al–Cu–Ni system by diffusion triple experiment and two-dimensional diffusion simulation	6
Size- and shape-dependent phase diagram of Ga-Sb nanoparticles	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 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
Thermodynamic properties of sodium hexatitanate (Na2Ti6O13) at high temperature (298.15–1573 K)	6
Experimental investigation, thermodynamic modeling and solidified microstructure of the Cu–Ti–Nb ternary system	5
Thermodynamic assessment of the Ni–Co-Re system and diffusion study of its fcc phase	5
Thermodynamic assessment of the Eu-Rh system by the combination of ab-initio calculations and CALPHAD approach	5
Thermodynamic coupling and interfacial non-equilibrium in a finite-diffusion model of microsegregation	5
Editorial Board	5
Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system	5
Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI	5
On models to describe the volume in the context of establishing high-pressure Gibbs energy databases	5
Phase equilibria and microstructure development in Mg-rich Mg-Gd-Sr alloys: Experiments and CALPHAD assessment	5
Phase relations at 1573 K and 1673 K and thermodynamic assessment of ZrO2-SrO-BaO system	5
Interdiffusivity matrices and atomic mobilities in fcc Ni–Fe–Mo alloys: Experiment and modeling	5
Analytically differentiable metrics for phase stability	5
Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems	5
Experimental investigation and thermodynamic description of Mg–Sc–Zn ternary system	5
Trapping mechanism of metastable β-Ga disclosed by its lattice stability optimization and nucleation behavior exploration	5
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
Efficient acquisition of interdiffusion coefficients matrices and atomic mobilities of fcc Co–Mn–Cr alloys by combining diffusion couple experiments and HitDIC software	5
High throughput determination of diffusion coefficients and hardness using diffusion couple technique of γ-phase Fe-Ni-Cu alloys at 1000 °C	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 Cr–Mo–Si ternary system	5
Gaseous phase above Ru–O system: A thermodynamic data assessment	5
Thermodynamic re-assessment of the Al-Li-Zn system	5
Experimental investigation and thermodynamic calculation of the Al-Cr-Pd ternary system	5
Study on the evolution of phase relations in the Ti–Al–Nb/Cr systems at 0–50 at.% Al region	5
Calphad-Type Description of Sugar alcohols potential candidate as phase change material	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
Experimental investigation and thermodynamic evaluation of the C–Fe–Zr ternary system	5
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
Ultra-light Mg–Li alloy by design to achieve unprecedented high stiffness using the CALPHAD approach	4
Experimental study and thermodynamic assessment of thermodynamic properties of pure Li2CO3 and K2CO3	4
Experimental investigation and CALPHAD modeling of phase equilibria of the Cu–Ag–Zr system	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 investigation and thermodynamic description of the Fe–Mo–Zr system	4
Accelerating complex chemical equilibrium calculations — A review	4
Thermodynamic assessment of the Ce H and CeNi5 H system	4
Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study	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
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
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
Thermodynamic calculation of S−Sb system and Cu−S−Sb system	4
Thermodynamic activity of solute in multicomponent alloy from first-principles: Excess Mg in Mg3(Sb1-Bi )2 as an example	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
Vaporization studies on Mn-doped lead titanate	4
Rapid screening of high-throughput ground state predictions	4

Experimental study and thermodynamic modeling of the Cu–Sn–Si–O system and sub-systems	4
Thermodynamic reassessment of Fe–Nb–V system	4
Identifying independent components and internal process order parameters in nonequilibrium multicomponent nonstoichiometric compounds	4
Generalized method of sensitivity analysis for uncertainty quantification in Calphad calculations	4
Quantification of thermodynamic properties for vaporisation reactions above solid Ga2O3 and In2O3 by Knudsen Effusion Mass Spectrometry	4
Thermodynamic modeling of the Ni-Ti-Cr system and the B2/B19′ martensitic transformation	3
Experimental investigation and thermodynamic calculation of the Co–Zn–Zr ternary system	3
CALPHAD and the materials genome A 10 year anniversary	3
Experimental and thermodynamic assessment of the Cu–In system	3
Thermodynamic assessment of the Ce-Rh system by the combination of ab-initio calculations and the CALPHAD approach	3
A thermodynamic assessment of the Mg–Sn–Sb ternary system	3
Summary report of CALPHAD GLOBAL, 2021	3
Thermodynamic descriptions of ternary Al–Si–Yb system and their application to understand solidification behaviors of Yb-modified Al–Si alloys	3
Data-driven study of the enthalpy of mixing in the liquid phase	3
Experimental investigation and CALPHAD modeling of the Cu–Cr–Si ternary system	3
CALPHAD-guided suppression of detrimental Fe-containing phases in secondary aluminum alloys	3
Experimental investigation and thermodynamic calculation of phase equilibria in the ternary Si-Zn-Zr system	3
Role of Cr in Mn-rich precipitates for Al–Mn–Cr–Zr-based alloys tailored for additive manufacturing	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
Phase diagrams of the thermoelectric Bi–Sb–Se system	3
Thermodynamic data of a promising magnetic material MnCr2O4 and thermodynamic analysis of its application process	3
Interdiffusion and atomic mobility of the Mg–Sn–Zn system	3
High-throughput determination of diffusivities and atomic mobilities for the Ni–Si–V fcc phase	3
Thermodynamic modeling of Mo–Os, W–Os and Mo–Os–W systems	3
Thermodynamic modelling assessment of the ternary system Cs-Mo-O	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
Reply to comment on the paper “Experimental investigation of the Ni-V-W ternary phase diagram”	3
Experimental investigation and thermodynamic assessment of the Ni–Zr–Y ternary system	3
Optimization of heat capacities of wurtzite phases as a single system and thermodynamic properties of nihonium nitride	3
Applying constraints to chemical equilibrium calculations through the use of virtual elements	3
Experimental investigation and thermodynamic calculation of the Cu–Cr–Ti ternary system	3
Thermodynamic calculation and solidification behavior of the La-Pr-Fe and Ce-Pr-Fe ternary systems	3
Heat capacities and standard entropies and enthalpies of some compounds essential for steelmaking and refractory design approximated by Debye-Einstein integrals	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
Thermodynamically informed graph for interpretable and extensible machine learning: Martensite start temperature prediction	3
Pressure effect on ternary phase diagrams: Bi-Sb-Pb as a case study	3
Thermodynamic modeling of B–Mo–Nb ternary system with modified B–Nb description	3
Investigation of diffusivities and mechanical properties in BCC Ti rich Ti-Zr-Ta system	3
Experimental investigation of Ag–Pd–Sn ternary system	3
Experimental investigation and thermodynamic re-assessment of the Fe-Ni-W phase diagram	3
Thermodynamic re-optimization of the ACl -MgCl2 (A=Na, K, Rb, Cs and Ca, x=1 or 2) systems	3
Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase	3
Editorial Board	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
Numerical simulation of dendritic growth during solidification process using multiphase-field model aided with machine learning method	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
Development of a computational thermodynamics EERZ model for the improvement of hot rolled light steel profiles steel refining	2
Phase equilibria in the Co–Ta–W system at 1373 and 1473 K	2
Thermodynamic assessment of the ternary Ni–Ti-Hf system	2
Thermodynamic assessment of the CaO-Gd2O3–SiO2 system	2
Modification of Lu's (2005) high pressure model for improved high pressure/high temperature extrapolations. Part II: Modeling of osmium–platinum system at high pressure/high temperature	2
Assessment of atomic mobilities in the Al-Li fcc_A1 phase	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
Experimental determination of phase equilibria in the Sm-Co-Zr ternary system	2
Experimental study and thermodynamic calculation of the Y–Co–Fe system	2
Preface	2
Implementation of an extensible property modeling framework in ESPEI with applications to molar volume and elastic stiffness models	2
High-throughput determination of mechanical and diffusion properties in the Ti–Nb–Fe alloys	2
Thermodynamic modeling of CaO-SiO2-VOx system by the generalized central atom model	2
Thermodynamic assessment of the Co–Cu–Fe system and diffusion study of its fcc phase	2
Generic energy formalism for reciprocal quadruplets within the two-sublattice quasichemical model	2
Thermodynamic modelling of the ternary Bi-Ga-Te system for potential application in thermoelectric materials	2
Coupled experimental phase diagram study and thermodynamic optimization of the Na2O–B2O3–Fe2O3 system in air	2
A new algorithm to optimize thermodynamic parameters: Application to the Ag-Pd and La-C systems	2
Catastrophe theory and thermodynamic instability to predict congruent melting temperature of crystals	2
The power of computational thermochemistry in high-temperature process design and optimization: Part 2 – Pyrometallurgical process modeling using FactFlow	2
hP8-to-cP4 structural transition in Ni3In compounds at high temperature and pressure: Theoretical assessment of compression and phase stability information	2
Associated solution model rebuilt	2
Thermodynamic description of the binary Al–V and ternary Al–Cr–V systems	2
Experimental study of isothermal sections of the ZrO2–HfO2–Eu2O3 ternary diagram at 1500 °С and 1700 °С	2
Experimental determination of phase equilibria in the system Fe–Zr (0–100 at.% Zr) by using the “spot” technique, DSC, and XRD	2
Genesis of plasticity-induced serrated metal flow in medium-Mn steel	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
Corrigendum to “Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives” [CALPHAD 82 (2023) 102580]	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
Effect of the excess entropy on the calculated activity interaction coefficient under the Miedema model and extrapolation method	2
An experimental study and thermodynamic evaluation of the Ti-poor part of the Ni−Ti−Ru ternary 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
Editorial Board	2
New approach to the compound energy formalism (NACEF) part I. Thermodynamic modeling based on the sublattice model	2
Thermodynamic behavior of CrF2 corrosion product in the molten LiF-ThF4 salt system	2
Contribution to the Ti–Co–Sn system	2
A new model for precipitation kinetics considering diffusion within the precipitates	2
Thermodynamic analysis for solidification path of simulated ex-vessel corium	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 investigation and thermodynamic assessment of the Ag–Cr–Y and Ag–Cu–Y ternary systems	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
Editorial Board	2