CALPHAD-Computer Coupling of Phase Diagrams and Thermochemistry

Article	Citations
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling	67
Combined experimental and CALPHAD investigation of equimolar AlCoCrFeNiX (X=Mo,Ta,W) High-Entropy Alloys	21
Experimental study of isothermal sections of the ZrO2–HfO2–Eu2O3 ternary diagram at 1500 °С and 1700 °С	20
Implementation of an extensible property modeling framework in ESPEI with applications to molar volume and elastic stiffness models	20
Experiment investigation and thermodynamic assessment of the ternary Ti–Mo-Hf system	19
Experimental study and thermodynamic calculation of the Y–Co–Fe system	17
Revisiting the SGTE lattice stability of bcc aluminum	16
Phase equilibria study in the system “Fe2O3”-ZnO-Al2O3-(PbO+CaO+SiO2) in air	15
Experimental study and thermodynamic modeling of the Cu–Sn–Si–O system and sub-systems	14
Towards more realistic simulations of microstructural evolution in oxidic systems	14
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	14
Experimental study and thermodynamic assessment of thermodynamic properties of pure Li2CO3 and K2CO3	13
Associated solution model rebuilt	13
Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys	13
Interdiffusivity matrices and atomic mobilities in fcc Co–Ni–Si and Cu–Co–Ni–Si alloys: Experiment and modeling	12
Genesis of plasticity-induced serrated metal flow in medium-Mn steel	12
Correlation governs the impurity (Ti, Zr, Hf) diffusion in face−centered cubic iridium through first−principles calculation	11
Experimental investigation and thermodynamic modeling of the Mg–Cu–Ca ternary system	11
First-principles-based statistical thermodynamic study of atomic interactions and phase stability in Ni-rich Ni-W alloys	11
Binary Ti–Fe system. Part I: Experimental investigation at high pressure	11
ICME guided design of heat-treatable Zn-modified Al–Mg alloys	11
Phase-equilibria investigation of the Dy-Mo-Si ternary system at 1173 K (900 °C)	10
Phase relationship in V2O3-rich region of the V2O3–CaO system between 1573–1773 K at PO2 = 10−10 and 10−11 atm	10
Thermodynamic optimization of the Mn–P and Fe–Mn–P systems	10
The interdiffusivity matrices in fcc_A1 Ni–Cr–V alloys: A high-throughput evaluation by CALTPP program	10

Rapid screening of high-throughput ground state predictions	10
Diffusion coefficient measurement and atomic mobility assessment for bcc Ti–V–Fe ternary alloys	9
A third generation CalPhaD assessment of the Fe–Mn–Ti system part I: The binary subsystems Fe–Mn, Fe–Ti and Mn–Ti	9
Thermodynamic reassessment of Fe–Nb–V system	9
Phase diagram of ternary Co–Fe–Ge system (I): Experimental	9
Modeling the viscosity of silicate melts containing Fe oxide: FeO/Fe2O3 containing system	9
Effect of alloying on stability of grain boundary in γ phase of the U–Mo and U–Nb systems	9
Summary report of CALPHAD XLIX – Stockholm, Sweden, 2022	9
Thermodynamic description of Mg–Zn–Sb system supported by experimental work and extrapolation to the Mg–Zn–Al–Sb quaternary system	9
On the use of Boltzmann's transformation to solve diffusion problems	9
Phase equilibria in the EuBr2-AgBr pseudobinary system	9
Phase diagrams of Bi–Sb–Se–Te system	9
Thermodynamic coupling in the computation of dendrite growth kinetics for multicomponent alloys	8
Study on the isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase	8
Thermodynamic modeling of the Mg–Mn–Zn system based on the refinement of the Mg–Zn and Mn–Zn systems	8
Comment on the paper "Experimental investigation of the Ni–V–W ternary phase diagram", Calphad: Comput. Coupling Phase Diagrams Thermochem. 76 (2022) 102384	8
Editorial Board	8
Sm–Ti binary thermodynamic database and phase diagram	8
Experimental investigation of the phases transitions on O-rich side of the Zr–O system	8
Investigation of the thermal stability of U – 9 wt. % Nb – 3 wt. % Zr alloys using drop calorimetry	8
Thermodynamic modeling of CaO-SiO2-VOx system by the generalized central atom model	8
Diffusion assessments for the Al–Cu–Ni system by diffusion triple experiment and two-dimensional diffusion simulation	8
Vaporization studies on Mn-doped lead titanate	8
Liquidus projection of the Al–V–Zr system	7
Experimental investigation of diffusion behaviors in γ and γ’ Ni–Al–Co alloys	7
Modelling the thermodynamic data for hcp Zn and Cu–Zn alloys– an ab initio and calphad approach	7
Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI	7
Magnetically altered phase stability in Fe-based alloys: Modeling and database development	7
The specific heat of Al-based compounds, evaluation of the Neumann-Kopp rule and proposal for a modified Neumann-Kopp rule	7
Contribution to the Ti–Co–Sn system	7
Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system	7
Editorial Board	7
Thermodynamic properties of magnesium orthovanadate Mg3(VO4)2 at high temperatures (298.15–1473 K)	7
Thermodynamic descriptions of the binary Ni–Sn and ternary Cu–Ni–Sn systems over entire composition range: A revisit	6
Rheological properties of Al2O3–CaO–SiO2 slags	6
Interdiffusion behaviors and mechanical properties in BCC Zr-rich Zr–Nb–Ta system	6
Experimental investigation and thermodynamic assessment of the Al–Er system	6
Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system	6
Corrigendum to “Thermodynamic assessment of the Ce-Rh system by the combination of ab-initio calculations and the CALPHAD approach” [Calphad 87 (2024) 102747]	6
Thermodynamic assessment of the Ga–Lu system by the combination of ab-initio calculations and the CALPHAD approach	6
Reassessment of mobility parameters for Cantor High Entropy Alloys through an automated procedure	6
Thermodynamics of monoclinic and tetragonal hafnium dioxide (HfO2) at ambient pressure	6
Experimental investigation and thermodynamic assessment of the Ag–Cr–Y and Ag–Cu–Y ternary systems	6
Corrigendum to “Thermodynamic assessment of the Ni-Co-Re system and diffusion study of its fcc phase” [Calphad 85 (2024) 102688]	6
Experimental investigation and CALPHAD modeling of phase equilibria of the Cu–Ag–Zr system	6
Generic energy formalism for reciprocal quadruplets within the two-sublattice quasichemical model	6
Phase transition, microstructure and solidification of Ce–La–Fe and Ce–Nd–Fe alloys: Experimental investigation and thermodynamic calculation	6
Study on diffusion and Kirkendall effect in diffusion triples for fcc Ni–Al–Ta alloys	6
Thermodynamic properties of neodymium silicates at high temperature (298.15–1273K) and thermodynamic reassessment of the Nd2O3-SiO2 system	6
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	6

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	6
Thermodynamic modeling of the Ni-Ti-Cr system and the B2/B19′ martensitic transformation	5
Assessment of the precipitation kinetics of Al3Sc and Al3Li in binary alloys using an improved cluster dynamics model	5
CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems	5
CALPHAD modeling of the glass transition for a pure substance, coupling thermodynamics and relaxation kinetics	5
Critical evaluation and thermodynamic modeling of the Al–Li binary system	5
Data-driven study of the enthalpy of mixing in the liquid phase	5
Summary report of CALPHAD GLOBAL, 2021	5
Thermodynamic assessment of the CaO-Gd2O3–SiO2 system	5
Phase-field simulation of core-rim structure at the early sintering stage in TiC-WC-Ni cermet	5
CALPHAD and the materials genome A 10 year anniversary	5
Thermodynamic assessment of the Ta–Ge system supported by ab initio calculations	5
The composition dependences of thermodynamic, dynamic and structural properties of Al–Ni melts	5
Phase equilibria study and thermodynamic assessment of CaO–MgO–P2O5 system	5
Interdiffusion and atomic mobility of the Mg–Sn–Zn system	5
Assessment of atomic mobilities in the Al-Li fcc_A1 phase	5
Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments and modeling	5
Thermodynamic reassessment of Sn–Zr system assisted by DFT phonon calculations	5
The study of the Pb–Se–Te phase diagram: Part 2 – The thermodynamic assessment of the Se–Te and Pb–Se–Te systems	5
Experimental investigation and thermodynamic modeling of the Cr–Zr–Si system	5
New approach to the compound energy formalism (NACEF) part I. Thermodynamic modeling based on the sublattice model	5
Experimental investigation and kinetic analysis of Al–Zn–Mg alloy coating	5
Thermodynamic modeling of the Te-X (X = Zr, Ce, Eu) systems	5
Diffusion coefficients and atomic mobilities in the BCC phase of the Al–Nb–V system	5
Thermodynamic assessment of the Cr–Si binary system	5
A third generation CalPhaD assessment of the Fe–Mn–Ti system Part II: The ternary system Fe–Mn–Ti	5
Thermodynamic study on the phase diagram of the Hg-Ca and Hg-Sr binary systems for dental amalgam restoration application	5
Measurement of the sub-solidus phase relation of CaO-Nb2O5-TiO2 system at 1300 °C and thermodynamic assessment of G(Ca4Ti3O10) and G(CaTi2O4)	5
Summary report of CALPHAD L – Boston, USA, 2023	5
The power of computational thermochemistry in high-temperature process design and optimization: Part 1 — Unit operations	5
Thermodynamic modeling of the Ti–Al–V system over the entire composition and a wide temperature range	5
Thermodynamic assessment of La–Fe–Si systems	5
Thermodynamic analysis for solidification path of simulated ex-vessel corium	4
Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase	4
Thermodynamics of liquid Pb–In–Sn alloys determined by vapour pressure measurements	4
Steels classification by machine learning and Calphad methods	4
Effect of alloying elements on the dissolution behavior of iron in magnesium melt	4
Size- and shape-dependent phase diagram of Ga-Sb nanoparticles	4
Thermodynamic properties of Na2MgSiO4: DFT calculation and experimental validation	4
Phase equilibria analysis of hematite pellets during induration	4
Comparative study on the viscosity modeling of the Ag–Au–Cu liquid alloys	4
Geometric acceleration of complex chemical equilibrium calculations — Algorithm and application to two- and three-component systems	4
Diffusivities and atomic mobilities in bcc Ti–Mo–Ta alloys	4
Thermodynamic properties of sodium hexatitanate (Na2Ti6O13) at high temperature (298.15–1573 K)	4
Third-generation CALPHAD description of pure GeO2 at 1 atm	4
“2 1/2th<	4
Atomic mobilities and diffusivities in the bcc phase of Ti–Nb–Sn system	4
Thermodynamic re-modeling of the Yb-Sb system aided by first-principles calculations	3
TAF-ID: An international thermodynamic database for nuclear fuels applications	3
Experimental investigation and thermodynamic calculation of the Co–Zn–Zr ternary system	3
Role of Cr in Mn-rich precipitates for Al–Mn–Cr–Zr-based alloys tailored for additive manufacturing	3
Phase equilibria in Zn–Nb–Ti ternary system at 600 and 450 °C	3
Experimental diffusion research and assessment of diffusional mobility in HCP Mg–Al-Ga ternary alloys	3
Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation	3
Hybrid calphad DFT modelling of the Mg–Al–Ca system	3
Thermodynamic assessment of the Co-Cr-Fe-Ni quaternary system and diffusion study of its fcc phase	3
Revisiting thermodynamics in (LiF, NaF, KF, CrF2)–CrF3 by first-principles calculations and CALPHAD modeling	3
Classified dataset, regression and machine learning modeling for prediction of phase transformation temperatures in steels	3
A computational experiment on deducing phase diagrams from spatial thermodynamic data using machine learning techniques	3
Thermodynamic description of the La–Co–Fe and Ce–Co–Fe ternary systems	3
High-throughput measurements of interdiffusivities in fcc Co–Ni–Ta alloys at 1373K and 1473K	3
Effect of ZrO2 on the phase relations for CaO-SiO2-TiO2 system related to efficient extraction of titanium from titania-bearing slag	3
Thermodynamic modeling of the Ta-O system	3
Interest of the regular 2-state model for the description of unary liquids: Presentation of the formalism	3
Thermodynamic assessment of the Co–Cr–Ni, Co–Cr–W and Co–Ni–W	3
High-throughput determination of interdiffusivity in fcc Cu-Al-Sn and Cu-Ni-Al-Sn alloys	3
Phase transition and thermodynamic properties of CaV2O6 at high temperature	3
Thermodynamic assessment of the Co–Cr–Fe system and atomic mobility study of its fcc phase	3
Study on the evolution of phase relations in the Ti–Al–Nb/Cr systems at 0–50 at.% Al region	3
Catastrophe theory and thermodynamic instability to predict congruent melting temperature of crystals	3
Phase equilibria in the Al–Fe–Mo system	3
Thermodynamic modeling of phase diagrams in La2O3-SiO2, Dy2O3-SiO2 and Er2O3-SiO2 systems	3
Critical assessment of the data for Pure Cu from 0 K, using two-state model for the description of the liquid phase	3
Solute clustering governed elastic properties in aluminum	3
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	3
Experimental investigation and thermodynamic re-assessment of the Ti–Zn system and atomic mobility of its bcc phase	3
Effect of TiO2 on viscosity and structure for CaO-SiO2-Al2O3-based mold flux	3
Study of thermal stability of half-Heusler alloys TiFe1.33Sb and TixNb1-xFeSb (x = 0, 0.15) by differential thermal analysis and Knudsen effusion method	3
Thermodynamics of the Ti–Al–O system	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

Experimental investigation and thermodynamic modeling of the Mo–Co–B ternary system	3
Thermodynamic modeling of the Mo–Pt system based on the NACEF approach	3
Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system	3
Integrating computational and experimental thermodynamics of refractory materials at high temperature	3
Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study	3
Diffusivity and atomic mobility for Fcc Ni–Ti–V alloys: Experiment and modeling	3
Thermodynamic assessment of the Ce-Rh system by the combination of ab-initio calculations and the CALPHAD approach	3
Investigation of the solid/liquid phase transitions in the U–Pu–O system	3
Pressure effect on ternary phase diagrams: Bi-Sb-Pb as a case study	3
Applying constraints to chemical equilibrium calculations through the use of virtual elements	3
Thermodynamic reassessment of the Ag–Cu phase diagram at nano-scale	3
A description of the thermodynamic properties of pure indium in the solid and liquid states from 0 K	3
Compound database for gaseous metal hydroxides and oxyhydroxides	3
Experimental investigation of phase equilibria in the Al–Ag–Si system	3
DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations	2
Calphad-Type Description of Sugar alcohols potential candidate as phase change material	2
Experimental investigation of phase equilibrium in the Al–Nb–Hf ternary system at 600 °C and 400 °C	2
Addition of V2O5 and V2O3 to the CaO–FeO–Fe2O3–MgO–SiO2 database for vanadium distribution and viscosity calculations	2
Experimental study of phase equilibria in Y–Co–Zr system at 600 °C and 800 °C	2
Editorial Board	2
Experimental investigation of the Ni-V-W ternary phase diagrams	2
Study of slag formation behavior in iron ore pellets based on thermodynamic calculations and experiments	2
Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI	2
Interdiffusion in BCC_B2 Ni–Ti–V alloys at 1223K–1323K	2
Diffusion coefficients and atomic mobilities in fcc Ag–Ge and Cu–Ge alloys: Experiment and modeling	2
Experimental and thermodynamic study of high-temperature phase stability of Fe–Zr binary alloy	2
Experimental investigation of phase equilibria in the Mg–Gd–Er system	2
Phase equilibria and microstructure development in Mg-rich Mg-Gd-Sr alloys: Experiments and CALPHAD assessment	2
Thermodynamic assessment of the Ni-Co-M1 (M1 = Re, Ru) and Ni-Re-M2 (M2 = W, Ta) superalloy systems over the whole composition	2
Heat capacities and standard entropies and enthalpies of some compounds essential for steelmaking and refractory design approximated by Debye-Einstein integrals	2
Thermodynamic data of a promising cathode material NaV6O15 and its synthesis/decomposition thermodynamic analysis	2
Reassessment of low-temperature Gibbs energies of BCC and FCC in steel for T0-temperature evaluation	2
Experimental investigation and CALPHAD modeling of the Cu–Cr–Si ternary system	2
Experimental investigation and thermodynamic calculation of the Co–Sn–Bi ternary system	2
Thermodynamic modeling of selected ternary systems containing Y and CALPHAD simulation of CoNiCrAlY metallic coatings	2
Exploration of high-ductility ternary refractory complex concentrated alloys using first-principles calculations and machine learning	2
Phase equilibria of the Al2O3–CaO–SiO2-(0%, 5%, 10%) MgO slag system for non-metallic inclusions control	2
A novel photoluminescence theory and design rule based on solution entropy for rare earth ion doped alkaline metal silicates	2
Thermodynamic modeling of the Ni–Ti–Hf system	2
Efficient acquisition of interdiffusion coefficients matrices and atomic mobilities of fcc Co–Mn–Cr alloys by combining diffusion couple experiments and HitDIC software	2
Experimental studies of the quasi-binary system Na2SO4–NiSO4 by differential thermal analysis, calorimetry and X-ray diffraction	2
Experimental investigation and thermodynamic description of the Ni–Ta–W system	2
Experimental investigations on the quinary interdiffusivities in diffusion couples of NiAlCoCr alloy/CoCrFeNi high-entropy alloys	2
Using nested mappings for heat capacity data processing	2
Thermodynamic modelling of the Al–Co–Fe system	2
Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study	2
Experimental investigation and thermodynamic description of Mg–Sc–Zn ternary system	2
Experimental investigation and thermodynamic assessment of the Ni–Zr–Y ternary system	2
Development of a flexible quasi-harmonic-based approach for fast generation of self-consistent thermodynamic properties used in computational thermochemistry	2
Thermodynamic re-optimizations of the Ru–X (X=Al, Hf, Mo, Ti) binary systems	2
A promising fuel for fast neutron spectrum Molten Salt Reactor: NaCl-ThCl	2
Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers	2
Phase diagrams of the thermoelectric Bi–Sb–Se system	2
Heat capacity and enthalpy of palladium: A critical analysis of experimental information	2
Thermodynamic modeling of the Pd–Zn system with uncertainty quantification and its implication to tailor catalysts	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 assessment of the Ga–La and Ga–Pr systems supported by ab-initio calculations	2
First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd–Nb binary systems	2
Predicting the thermodynamics of aluminum dross denitrification of flue gas	2
Trapping mechanism of metastable β-Ga disclosed by its lattice stability optimization and nucleation behavior exploration	1
A thermodynamic assessment of the Mg–Sn–Sb ternary system	1
Experimental investigation, thermodynamic modeling and solidified microstructure of the Cu–Ti–Nb ternary system	1
Thermodynamically informed graph for interpretable and extensible machine learning: Martensite start temperature prediction	1
Analytically differentiable metrics for phase stability	1
Thermodynamic modeling of pressure-dependent phase diagram in alkali metals Li, Na and K	1
Thermodynamic optimization of the constitutive binaries of the LiCl/RbCl/CaCl2-NaCl-UCl3-PuCl3 systems	1
Thermodynamic model for CoSO4(aq) and the related solid hydrates in the temperature range from 270 to 374 K and at atmospheric pressure	1
Thermodynamic re-optimization of the ACl -MgCl2 (A=Na, K, Rb, Cs and Ca, x=1 or 2) systems	1
Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives	1
Thermodynamic re-assessment and liquidus projection of the Cu–Ni–Ti system	1
Machine learning aided high-throughput first-principles calculations to predict the formation enthalpy of σ phase	1
Geometric acceleration of complex chemical equilibrium calculations — Performance in two- to five-component systems	1
Thermodynamic modeling of KCl-PrCl3 and KCl-LiCl-PrCl3 systems	1
Experimental investigation and thermodynamic optimization of the Al–Ni–Sc ternary system	1
Editorial Board	1
High-throughput determination of diffusivities and atomic mobilities for the Ni–Si–V fcc phase	1
Gaseous phase above Ru–O system: A thermodynamic data assessment	1
Experimental investigation and thermodynamic modeling of the Mg–Sn–Sr ternary system	1
Study of thermal stability of n-type skutterudites Sr0.07Ba0.07Yb0.07Co4Sb12 by differential thermal analysis and Knudsen effusion method	1
On models to describe the volume in the context of establishing high-pressure Gibbs energy databases	1
The Al2O3-SiO2-“V2O3” phase diagram at 1873 K	1
Experimental and thermodynamic assessment of the Cu–In system	1
A CALPHAD-type Young's modulus database of Ti-rich Ti–Nb–Zr–Mo system	1
Critical assessment of thermodynamic properties of important polycyclic aromatic hydrocarbon compounds (PAHs) in coal tar pitch at typical temperature ranges of the carbonization process	1
Phase relationship in Gd2O3-Nd2O3-ZrO2 system at 1673 K and 1873 K	1
Thermodynamic assessment of the CaO–Al2O3–Sc2O3 ternary system	1
Examination of dendritic growth and microsegregation during solidification of Al–Li binary alloy using the phase-field simulation coupling CALPHAD data	1
Optimizing the heat capacities of sphalerite phases as single system, or how nuclear physics can help physical chemistry	1
Improving mechanical properties of Al–Si–Cu–Mg alloys by microallying Sc using thermodynamic calculations	1
A self-consistent model to describe the temperature dependence of the bulk modulus, thermal expansion and molar volume compatible with 3rd generation CALPHAD databases	1
Thermodynamic assessment of RuO4 oxide	1
Thermodynamic properties of calcium antimonates from experiments and first principles	1
Experimental investigation and thermodynamic calculation of the Al-Cr-Pd ternary system	1
CALPHAD: Method for calculation of finite temperature thermodynamic properties for magnetic allotropes—Case study on Fe, Co and Ni	1
Thermodynamic modelling assessment of the ternary system Cs-Mo-O	1