CALPHAD-Computer Coupling of Phase Diagrams and Thermochemistry

Article	Citations
Thermodynamic assessment of the Fe–O–Zr, Cr–O–Zr and O–Sn–Zr ternary systems	32
Computational-thermodynamics-based martensite-start temperature models	25
Thermodynamic study of binary phase diagram iron-selenium	24
User-friendly and robust Calphad optimizations using Calphad Optimizer in FactSage	22
Thermal conductivity calculation of Fe-Al-Ni alloys by CALPHAD method	17
Experimental investigation and thermodynamic optimization of the Ni–Ta–Ti system	16
Revisiting the SGTE lattice stability of bcc aluminum	15
Experimental study of isothermal sections of the ZrO2–HfO2–Eu2O3 ternary diagram at 1500 °С and 1700 °С	15
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
Phase equilibria study in the system “Fe2O3”-ZnO-Al2O3-(PbO+CaO+SiO2) in air	14
Experimental study and thermodynamic modeling of the Cu–Sn–Si–O system and sub-systems	13
Genesis of plasticity-induced serrated metal flow in medium-Mn steel	12
Experimental study and thermodynamic assessment of thermodynamic properties of pure Li2CO3 and K2CO3	12
Thermodynamic reassessment of Fe–Nb–V system	11
Experimental investigation and thermodynamic modeling of the Mg–Cu–Ca ternary system	11
Correlation governs the impurity (Ti, Zr, Hf) diffusion in face−centered cubic iridium through first−principles calculation	11
A third generation CalPhaD assessment of the Fe–Mn–Ti system part I: The binary subsystems Fe–Mn, Fe–Ti and Mn–Ti	11
Binary Ti–Fe system. Part I: Experimental investigation at high pressure	11
Rapid screening of high-throughput ground state predictions	11
Combined experimental and CALPHAD investigation of equimolar AlCoCrFeNiX (X=Mo,Ta,W) High-Entropy Alloys	11
Experimental investigation of the phases transitions on O-rich side of the Zr–O system	10
Editorial Board	10
Vaporization studies on Mn-doped lead titanate	10
Summary report of CALPHAD XLIX – Stockholm, Sweden, 2022	10

Thermodynamic modeling of CaO-SiO2-VOx system by the generalized central atom model	10
Phase diagrams of Bi–Sb–Se–Te system	10
Comment on the paper "Experimental investigation of the Ni–V–W ternary phase diagram", Calphad: Comput. Coupling Phase Diagrams Thermochem. 76 (2022) 102384	10
Investigation of the thermal stability of U – 9 wt. % Nb – 3 wt. % Zr alloys using drop calorimetry	10
Experimental investigation of diffusion behaviors in γ and γ’ Ni–Al–Co alloys	9
Magnetically altered phase stability in Fe-based alloys: Modeling and database development	9
Experimental study and thermodynamic calculation of the Y–Co–Fe system	9
Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI	9
Interdiffusivity matrices and atomic mobilities in fcc Co–Ni–Si and Cu–Co–Ni–Si alloys: Experiment and modeling	9
Contribution to the Ti–Co–Sn system	9
Thermodynamic assessment of the Ga–Lu system by the combination of ab-initio calculations and the CALPHAD approach	8
Thermodynamic properties of neodymium silicates at high temperature (298.15–1273K) and thermodynamic reassessment of the Nd2O3-SiO2 system	8
Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system	8
Experiment investigation and thermodynamic assessment of the ternary Ti–Mo-Hf system	8
Phase transition, microstructure and solidification of Ce–La–Fe and Ce–Nd–Fe alloys: Experimental investigation and thermodynamic calculation	8
On the use of Boltzmann's transformation to solve diffusion problems	8
Editorial Board	8
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	8
Implementation of an extensible property modeling framework in ESPEI with applications to molar volume and elastic stiffness models	8
Sm–Ti binary thermodynamic database and phase diagram	8
Thermodynamic description of Mg–Zn–Sb system supported by experimental work and extrapolation to the Mg–Zn–Al–Sb quaternary system	7
ICME guided design of heat-treatable Zn-modified Al–Mg alloys	7
Reassessment of mobility parameters for Cantor High Entropy Alloys through an automated procedure	7
Interdiffusion behaviors and mechanical properties in BCC Zr-rich Zr–Nb–Ta system	7
Rheological properties of Al2O3–CaO–SiO2 slags	7
Study on diffusion and Kirkendall effect in diffusion triples for fcc Ni–Al–Ta alloys	7
Phase equilibria in the EuBr2-AgBr pseudobinary system	7
Associated solution model rebuilt	7
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling	7
Thermodynamic properties of magnesium orthovanadate Mg3(VO4)2 at high temperatures (298.15–1473 K)	7
Diffusion assessments for the Al–Cu–Ni system by diffusion triple experiment and two-dimensional diffusion simulation	7
HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys	6
Thermodynamic coupling in the computation of dendrite growth kinetics for multicomponent alloys	6
Thermodynamic modeling of the Mg–Mn–Zn system based on the refinement of the Mg–Zn and Mn–Zn systems	6
Experimental investigation and thermodynamic assessment of the Al–Er 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
Study on the isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase	6
Liquidus projection of the Al–V–Zr system	6
Thermodynamic study on the phase diagram of the Hg-Ca and Hg-Sr binary systems for dental amalgam restoration application	6
Critical evaluation and thermodynamic reassessment of the Na2O-SiO2 system	6
Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments and modeling	6
The power of computational thermochemistry in high-temperature process design and optimization: Part 2 – Pyrometallurgical process modeling using FactFlow	6
Thermodynamic descriptions of the binary Ni–Sn and ternary Cu–Ni–Sn systems over entire composition range: A revisit	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
Experimental investigation and thermodynamic assessment of the Ag–Cr–Y and Ag–Cu–Y ternary systems	6
Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system	6
Data-driven study of the enthalpy of mixing in the liquid phase	6
Diffusion coefficient measurement and atomic mobility assessment for bcc Ti–V–Fe ternary alloys	6
Experimental investigation and thermodynamic optimization of the Sc-Sb binary system	6
The specific heat of Al-based compounds, evaluation of the Neumann-Kopp rule and proposal for a modified Neumann-Kopp rule	6

First-principles-based statistical thermodynamic study of atomic interactions and phase stability in Ni-rich Ni-W alloys	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
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
Phase diagram of ternary Co–Fe–Ge system (I): Experimental	6
Generic energy formalism for reciprocal quadruplets within the two-sublattice quasichemical model	6
Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys	6
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	5
Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study	5
Experimental investigation and thermodynamic modeling of the Co-Ni-B system	5
Thermodynamics of the Ti–Al–O system	5
Experimental investigation and thermodynamic modeling of the Cr–Zr–Si system	5
Thermodynamic analysis for solidification path of simulated ex-vessel corium	5
New approach to the compound energy formalism (NACEF) part I. Thermodynamic modeling based on the sublattice model	5
Thermodynamic re-modeling of the Yb-Sb system aided by first-principles calculations	5
Thermodynamic assessment of the CaO-Gd2O3–SiO2 system	5
CALPHAD and the materials genome A 10 year anniversary	5
Assessment of the precipitation kinetics of Al3Sc and Al3Li in binary alloys using an improved cluster dynamics model	5
Thermodynamic modeling of multicomponent MX phases (M= Nb,Ti,V; X=C,N) in steel	5
Atomic mobilities and diffusivities in the bcc phase of Ti–Nb–Sn system	5
Critical evaluation and thermodynamic modeling of the Al–Li binary system	5
Geometric acceleration of complex chemical equilibrium calculations — Algorithm and application to two- and three-component systems	5
Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase	5
Thermodynamics of liquid Pb–In–Sn alloys determined by vapour pressure measurements	5
Thermodynamic assessment of La–Fe–Si systems	5
Interest of the regular 2-state model for the description of unary liquids: Presentation of the formalism	5
Summary report of CALPHAD L – Boston, USA, 2023	5
Experimental determination of AlN in microalloyed steel and thermodynamic analysis	5
Size- and shape-dependent phase diagram of Ga-Sb nanoparticles	5
Diffusivities and atomic mobilities in bcc Ti–Mo–Ta alloys	5
Effect of alloying elements on the dissolution behavior of iron in magnesium melt	5
Thermodynamic properties of Na2MgSiO4: DFT calculation and experimental validation	5
Thermodynamic properties of sodium hexatitanate (Na2Ti6O13) at high temperature (298.15–1573 K)	5
Assessment of atomic mobilities in the Al-Li fcc_A1 phase	5
Experimental investigation and thermodynamic modeling of the Mo–Co–B ternary system	4
The power of computational thermochemistry in high-temperature process design and optimization: Part 1 — Unit operations	4
A description of the thermodynamic properties of pure indium in the solid and liquid states from 0 K	4
Summary report of CALPHAD GLOBAL, 2021	4
Phase-field simulation of core-rim structure at the early sintering stage in TiC-WC-Ni cermet	4
Thermodynamic assessment of the Cr–Si binary system	4
Phase equilibria analysis of hematite pellets during induration	4
Comparative study on the viscosity modeling of the Ag–Au–Cu liquid alloys	4
High-throughput measurements of interdiffusivities in fcc Co–Ni–Ta alloys at 1373K and 1473K	4
Thermodynamic modeling of the Ta-O system	4
Effect of TiO2 on viscosity and structure for CaO-SiO2-Al2O3-based mold flux	4
Critical assessment of the data for Pure Cu from 0 K, using two-state model for the description of the liquid phase	4
Steels classification by machine learning and Calphad methods	4
A third generation CalPhaD assessment of the Fe–Mn–Ti system Part II: The ternary system Fe–Mn–Ti	4
The study of the Pb–Se–Te phase diagram: Part 2 – The thermodynamic assessment of the Se–Te and Pb–Se–Te systems	4
Thermodynamic modeling of the Ni-Ti-Cr system and the B2/B19′ martensitic transformation	4
The composition dependences of thermodynamic, dynamic and structural properties of Al–Ni melts	4
CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems	4
Measurement of the sub-solidus phase relation of CaO-Nb2O5-TiO2 system at 1300 °C and thermodynamic assessment of G(Ca4Ti3O10) and G(CaTi2O4)	4
Experimental investigation and thermodynamic re-assessment of the Fe-Ni-W phase diagram	3
Phase transition and thermodynamic properties of CaV2O6 at high temperature	3
Thermodynamic assessment of the Co-Cr-Fe-Ni quaternary system and diffusion study of its fcc phase	3
Integrating computational and experimental thermodynamics of refractory materials at high temperature	3
Classified dataset, regression and machine learning modeling for prediction of phase transformation temperatures in steels	3
Addition of V2O5 and V2O3 to the CaO–FeO–Fe2O3–MgO–SiO2 database for vanadium distribution and viscosity calculations	3
Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation	3
Thermodynamic reassessment of Sn–Zr system assisted by DFT phonon calculations	3
Thermodynamic modeling of the Te-X (X = Zr, Ce, Eu) systems	3
Interdiffusion and atomic mobility of the Mg–Sn–Zn system	3
Predicting the thermodynamics of aluminum dross denitrification of flue gas	3
Thermodynamic data of a promising cathode material NaV6O15 and its synthesis/decomposition thermodynamic analysis	3
Phase equilibria in Zn–Nb–Ti ternary system at 600 and 450 °C	3
Thermodynamic assessment of the Ce-Rh system by the combination of ab-initio calculations and the CALPHAD approach	3
Experimental investigation and thermodynamic re-assessment of the Ti–Zn system and atomic mobility of its bcc phase	3
Experimental investigation and kinetic analysis of Al–Zn–Mg alloy coating	3
Thermodynamic modeling of the Ni–Ti–Hf system	3
Thermodynamic modeling of the Ti–Al–V system over the entire composition and a wide temperature range	3
Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study	3
High-throughput determination of interdiffusivity in fcc Cu-Al-Sn and Cu-Ni-Al-Sn alloys	3
Diffusion coefficients and atomic mobilities in the BCC phase of the Al–Nb–V system	3
Pressure effect on ternary phase diagrams: Bi-Sb-Pb as a case study	3
Catastrophe theory and thermodynamic instability to predict congruent melting temperature of crystals	3
Thermodynamic assessment of the Ta–Ge system supported by ab initio calculations	3
Experimental investigation of phase equilibria in the Al–Ag–Si system	3
Experimental investigation and thermodynamic calculation of the Co–Zn–Zr ternary system	3
A novel photoluminescence theory and design rule based on solution entropy for rare earth ion doped alkaline metal silicates	3

Experimental investigation of phase equilibrium in the Al–Nb–Hf ternary system at 600 °C and 400 °C	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
Heat capacity and enthalpy of palladium: A critical analysis of experimental information	3
A computational experiment on deducing phase diagrams from spatial thermodynamic data using machine learning techniques	3
Experimental investigation of phase equilibria in the Mg–Gd–Er system	3
Third-generation CALPHAD description of pure GeO2 at 1 atm	3
Thermodynamic modelling of the Al–Co–Fe system	3
Effect of ZrO2 on the phase relations for CaO-SiO2-TiO2 system related to efficient extraction of titanium from titania-bearing slag	3
Applying constraints to chemical equilibrium calculations through the use of virtual elements	3
Thermodynamic modeling of phase diagrams in La2O3-SiO2, Dy2O3-SiO2 and Er2O3-SiO2 systems	3
Phase equilibria study and thermodynamic assessment of CaO–MgO–P2O5 system	3
“2 1/2th<	3
Thermodynamic description of the La–Co–Fe and Ce–Co–Fe ternary systems	3
Compound database for gaseous metal hydroxides and oxyhydroxides	3
Hybrid calphad DFT modelling of the Mg–Al–Ca system	3
Phase diagrams of the thermoelectric Bi–Sb–Se system	3
Experimental investigations on the quinary interdiffusivities in diffusion couples of NiAlCoCr alloy/CoCrFeNi high-entropy alloys	2
Thermodynamic assessment of the Co–Cr–Ni, Co–Cr–W and Co–Ni–W	2
Experimental studies of the quasi-binary system Na2SO4–NiSO4 by differential thermal analysis, calorimetry and X-ray diffraction	2
Investigation of the solid/liquid phase transitions in the U–Pu–O system	2
Phase equilibria and microstructure development in Mg-rich Mg-Gd-Sr alloys: Experiments and CALPHAD assessment	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
Heat capacities and standard entropies and enthalpies of some compounds essential for steelmaking and refractory design approximated by Debye-Einstein integrals	2
Experimental and thermodynamic study of high-temperature phase stability of Fe–Zr binary alloy	2
A promising fuel for fast neutron spectrum Molten Salt Reactor: NaCl-ThCl	2
Reassessment of low-temperature Gibbs energies of BCC and FCC in steel for T0-temperature evaluation	2
Experimental investigation and thermodynamic description of the Ni–Ta–W system	2
Interdiffusion in BCC_B2 Ni–Ti–V alloys at 1223K–1323K	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
Experimental investigation and thermodynamic description of Mg–Sc–Zn ternary system	2
Experimental investigation and CALPHAD modeling of the Cu–Cr–Si ternary system	2
Diffusion coefficients and atomic mobilities in fcc Ag–Ge and Cu–Ge alloys: Experiment and modeling	2
Phase equilibria in the Al–Fe–Mo system	2
First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd–Nb binary systems	2
Role of Cr in Mn-rich precipitates for Al–Mn–Cr–Zr-based alloys tailored for additive manufacturing	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
Experimental study of phase equilibria in Y–Co–Zr system at 600 °C and 800 °C	2
Calphad-Type Description of Sugar alcohols potential candidate as phase change material	2
Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI	2
Experimental diffusion research and assessment of diffusional mobility in HCP Mg–Al-Ga ternary alloys	2
Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers	2
Exploration of high-ductility ternary refractory complex concentrated alloys using first-principles calculations and machine learning	2
Thermodynamic assessment of the Ga–La and Ga–Pr systems supported by ab-initio calculations	2
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	2
DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations	2
Diffusivity and atomic mobility for Fcc Ni–Ti–V alloys: Experiment and modeling	2
Solute clustering governed elastic properties in aluminum	2
Experimental investigation of the Ni-V-W ternary phase diagrams	2
Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system	2
Thermodynamic modeling of the Pd–Zn system with uncertainty quantification and its implication to tailor catalysts	2
A self-consistent model to describe the temperature dependence of the bulk modulus, thermal expansion and molar volume compatible with 3rd generation CALPHAD databases	2
Using nested mappings for heat capacity data processing	2
Machine learning assisted CALPHAD framework for thermodynamic analysis of CVD SiO N thin films	2
Thermodynamic modeling of the Mo–Pt system based on the NACEF approach	2
Experimental investigation and thermodynamic assessment of the Ni–Zr–Y ternary system	2
Study on the evolution of phase relations in the Ti–Al–Nb/Cr systems at 0–50 at.% Al region	2
Revisiting thermodynamics in (LiF, NaF, KF, CrF2)–CrF3 by first-principles calculations and CALPHAD modeling	2
Study of slag formation behavior in iron ore pellets based on thermodynamic calculations and experiments	2
Thermodynamic assessment of the Co–Cr–Fe system and atomic mobility study of its fcc phase	2
Development of a flexible quasi-harmonic-based approach for fast generation of self-consistent thermodynamic properties used in computational thermochemistry	2
Experimental investigation and thermodynamic calculation of the Co–Sn–Bi ternary system	2