CALPHAD-Computer Coupling of Phase Diagrams and Thermochemistry

Article	Citations
TAF-ID: An international thermodynamic database for nuclear fuels applications	60
Impact of gas formation on the transfer of Ti and O from TiO2-bearing basic-fluoride fluxes to submerged arc welded metals: A thermodynamic approach	26
Thermodynamic assessment of the Ni–Co–Cr system and Diffusion Study of its fcc phase	22
Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives	21
DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations	20
Thermodynamic assessment of the Co–Cr–Ni, Co–Cr–W and Co–Ni–W	20
Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study	19
Thermodynamics of monoclinic and tetragonal hafnium dioxide (HfO2) at ambient pressure	17
Phase diagrams and thermochemical modeling of salt lake brine systems. IV. Thermodynamic framework and program implementation for multicomponent systems	16
CALPHAD modeling of the glass transition for a pure substance, coupling thermodynamics and relaxation kinetics	16
A self-consistent model to describe the temperature dependence of the bulk modulus, thermal expansion and molar volume compatible with 3rd generation CALPHAD databases	15
Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems	14
Addition of V2O5 and V2O3 to the CaO–FeO–Fe2O3–MgO–SiO2 database for vanadium distribution and viscosity calculations	14
A computational experiment on deducing phase diagrams from spatial thermodynamic data using machine learning techniques	13
ICME guided design of heat-treatable Zn-modified Al–Mg alloys	13
Phase equilibria of the Al2O3–CaO–SiO2-(0%, 5%, 10%) MgO slag system for non-metallic inclusions control	13
First-principles-only CALPHAD phase diagram of the solid aluminium-nickel (Al-Ni) system	13
Recent developments for molten salt systems in Thermochimica	12
A CALPHAD-type Young's modulus database of Ti-rich Ti–Nb–Zr–Mo system	12
The third generation Calphad description of Al–C including revisions of pure Al and C	12
CALPHAD modeling based on Gibbs energy functions from zero kevin and improved magnetic model: A case study on the Cr–Ni system	11
Experimental investigation and CALPHAD modeling of the Cu–Cr–Si ternary system	11
Towards high-throughput microstructure simulation in compositionally complex alloys via machine learning	11
Evaluating the phase stability of binary titanium alloy Ti-X (X = Mo, Nb, Al, and Zr) using first-principles calculations and a Debye model	11
Critical thermodynamic evaluation of the binary sub-systems of the core sulphate system Na2SO4–K2SO4–MgSO4–CaSO4	11

Thermodynamic reassessment of the Ag–Cu phase diagram at nano-scale	11
Kinetic interface condition phase diagram for the rapid solidification of multi-component alloys with an application to additive manufacturing	10
Thermodynamic re-assessment of the Mg–Y binary system coupling with the precipitation sequence during aging process	10
Thermodynamic re-assessment and liquidus projection of the Cu–Ni–Ti system	10
Experimental study and thermodynamic modeling of the Cu–Sn–Si–O system and sub-systems	10
Extraction of titanium resources from the titanium-containing waste slag: Thermodynamic analysis and experimental verification	10
Ludwig–Soret effect formulated from the grain-boundary-phase model	10
Experimental study and thermodynamic optimization of the ZnO–FeO–Fe2O3–CaO–SiO2 system	10
Diffusion coefficients and atomic mobilities in fcc Ni–Cu–Mo alloys: Experiment and modeling	10
Thermodynamic modelling of the ternary Bi-Ga-Te system for potential application in thermoelectric materials	10
Assessment of diffusion mobility for bcc phase of Ti–Al–Ni ternary system	10
Experimental study and thermodynamic calculation of the Sm-Co-Fe system	9
Interdiffusion behaviors and mechanical properties of Zn–Cr system	9
A thermodynamic assessment of the Mg–Sn–Sb ternary system	9
Diffusivities and atomic mobilities in bcc Ti–Mo–Ta alloys	9
Genomic materials design: CALculation of PHAse Dynamics	9
CALPHAD: Method for calculation of finite temperature thermodynamic properties for magnetic allotropes—Case study on Fe, Co and Ni	9
Experimental investigation and thermodynamic modeling of the Mg–Sn–Sr ternary system	9
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling	9
Thermodynamic assessment of the Fe–V–O system	9
Improving mechanical properties of Al–Si–Cu–Mg alloys by microallying Sc using thermodynamic calculations	9
Thermodynamic evaluation and optimization of LiNO3–KNO3–NaNO3 ternary system	9
Thermodynamic descriptions of the binary Ni–Sn and ternary Cu–Ni–Sn systems over entire composition range: A revisit	9
Predicting the thermodynamics of aluminum dross denitrification of flue gas	8
Predictive computations of intermetallic σ phase evolution in duplex steel. I) Thermodynamic modeling of σ phase in the Fe–Cr–Mn–Mo–Ni system	8
Effect of alloying on stability of grain boundary in γ phase of the U–Mo and U–Nb systems	8
Statistical approach for automated weighting of datasets: Application to heat capacity data	8
Examination of dendritic growth and microsegregation during solidification of Al–Li binary alloy using the phase-field simulation coupling CALPHAD data	8
Experimental measurement of diffusion coefficients and assessment of diffusion mobilities in HCP Mg–Li–Al alloys	8
Genesis of plasticity-induced serrated metal flow in medium-Mn steel	8
The interdiffusivity matrices in fcc_A1 Ni–Cr–V alloys: A high-throughput evaluation by CALTPP program	8
Facilitating flux design process geared towards submerged arc welding via thermodynamic approach: Case study into CaF2–SiO2–Na2O–Al2O3–TiO2 agglomerated flux	8
Experimental investigation, thermodynamic modeling and solidified microstructure of the Cu–Ti–Nb ternary system	8
Modelling the thermodynamic data for hcp Zn and Cu–Zn alloys– an ab initio and calphad approach	8
Thermodynamic coupling in the computation of dendrite growth kinetics for multicomponent alloys	8
Thermodynamic properties of magnesium orthovanadate Mg3(VO4)2 at high temperatures (298.15–1473 K)	8
Phase diagram of Ag–Pb–Sn system	8
Thermodynamic re-optimizations of the Ru–X (X=Al, Hf, Mo, Ti) binary systems	8
Thermodynamic optimization of the As–S system	7
Thermodynamic modeling of selected ternary systems containing Y and CALPHAD simulation of CoNiCrAlY metallic coatings	7
Thermodynamic modeling of the Te-X (X = Zr, Ce, Eu) systems	7
Thermodynamic modelling of the Al–Co–Mn system	7
Thermodynamic modeling of the Al–Nb–V system	7
Diffusion behaviors and atomic mobilities in Mg–Sc hcp and bcc alloys: Investigation via single-phase and multi-phase diffusion couples	7
Experimental investigation and thermodynamic description of the Ni–Ta–W system	7
Experimental investigation and thermodynamic modeling of the Mg–Cu–Ca ternary system	7
First-principles study of FeNi1-xCrx (0≤x≤1) disordered alloys from special quasirandom structures	7
A thermodynamic description of the Al–Cu–Fe–Mn system for an immiscible medium-entropy alloy design	7
Critical assessment of thermodynamic properties of important polycyclic aromatic hydrocarbon compounds (PAHs) in coal tar pitch at typical temperature ranges of the carbonization process	7
Thermodynamic modeling of the Ta-O system	7

Experimental study of thermodynamic properties and phase equilibria in Na2CO3–K2CO3 system	7
Thermodynamic calculation and solidification behavior of the La-Pr-Fe and Ce-Pr-Fe ternary systems	6
The origins, growth and current industrial impact of Calphad	6
A description of the thermodynamic properties of pure indium in the solid and liquid states from 0 K	6
CALPHAD and the materials genome A 10 year anniversary	6
Phase transition, microstructure and solidification of Ce–La–Fe and Ce–Nd–Fe alloys: Experimental investigation and thermodynamic calculation	6
Thermodynamic calculation of S−Sb system and Cu−S−Sb system	6
A CALPHAD-based model on the viscosities: A case study on Zr–Fe–Cu liquid alloys	6
Predictive computations of intermetallic σ phase evolution in duplex steel. II) Thermo-kinetic simulation in duplex and hyper duplex stainless steels	6
Phase equilibria investigation of the Al–Ni–Er ternary system at 600 °C and 700 °C	6
Experimental investigation and thermodynamic modeling of the Mo–Co–B ternary system	6
Interdiffusion behaviors and mechanical properties in BCC Zr-rich Zr–Nb–Ta system	6
Thermodynamic optimization of the Cu–As–S system	6
Predicting kinetic interface condition for austenite to ferrite transformation by multi-component continuous growth model	6
Algorithms useful for calculating multi-component equilibria, phase diagrams and other kinds of diagrams	6
Thermodynamic modeling of ZrO2–Y2O3–SiO2 and ZrO2-Gd2O3–SiO2 systems	6
Thermodynamic model for CoSO4(aq) and the related solid hydrates in the temperature range from 270 to 374 K and at atmospheric pressure	6
Third-generation CALPHAD description of pure GeO2 at 1 atm	6
Binary Ti–Fe system. Part I: Experimental investigation at high pressure	6
Mobilities of Ti and Fe in disordered TiFe-BCC assessed from new experimental data	6
A new model on the viscosities of the Zr–Cu–Al liquid alloys	5
Ultra-light Mg–Li alloy by design to achieve unprecedented high stiffness using the CALPHAD approach	5
Thermodynamic database for multi-principal element alloys within the system Al–Co–Cr–Fe–Mn–Ni–C	5
Thermodynamic modelling assessment of the ternary system Cs-Mo-O	5
Gaseous phase above Ru–O system: A thermodynamic data assessment	5
Experimental and thermodynamic study of high-temperature phase stability of Fe–Zr binary alloy	5
Experimental investigation and thermodynamic re-assessment of the Ti–Zn system and atomic mobility of its bcc phase	5
Interdiffusion and atomic mobility of the Mg–Sn–Zn system	5
Phase equilibria study in the system “Fe2O3”-ZnO-Al2O3-(PbO+CaO+SiO2) in air	5
The specific heat of Al-based compounds, evaluation of the Neumann-Kopp rule and proposal for a modified Neumann-Kopp rule	5
Experimental determination of phase equilibria in the Sm-Co-Zr ternary system	5
Melting temperature prediction by thermoelastic instability: An ab initio modelling, for periclase (MgO)	5
Experimental investigation and modeling of vapor-liquid equilibria for Bi–Zn and Bi–Sn–Zn systems at 10 Pa	5
Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study	5
Machine learning aided high-throughput first-principles calculations to predict the formation enthalpy of σ phase	5
Integrating computational and experimental thermodynamics of refractory materials at high temperature	5
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	5
Experimental investigation and thermodynamic calculation of the Co–Sn–Bi ternary system	5
Steels classification by machine learning and Calphad methods	5
Experimental investigation and thermodynamic assessment of the Al–Er system	5
Coupled experimental phase diagram study and thermodynamic optimization of the Na2O–B2O3–Fe2O3 system in air	5
Effects of Al2O3 and “Cr2O3” on phase equilibria of the system “FeO”−MgO−SiO2 at iron saturation	5
Binary Ti–Fe system. Part II: Modelling of pressure-dependent phase stabilities	5
Liquidus projection of the Al–Nb–V system	5
Experimental determination of phase equilibria in the Y–Co–Ti system through diffusion couples and equilibrium alloys	5
An experimental study on the phase equilibria of FeOx-saturated iron silicate slags and metallic copper alloys at 1200–1300 °C	5
Thermodynamic modelling of the Al–Co–Fe system	5
Experimental investigation of the Ni-V-W ternary phase diagrams	5
Thermodynamics of the Ti–Al–O system	5
Reassessment of mobility parameters for Cantor High Entropy Alloys through an automated procedure	5
Experimental investigation and thermodynamic assessment of the Ag–Cr–Y and Ag–Cu–Y ternary systems	5
Experimental investigation and thermodynamic description of the Fe–Mo–Zr system	5
Thermodynamic description of the binary Al–V and ternary Al–Cr–V systems	4
First-principles calculations and thermodynamic assessment of the Nb–V system using CE-CVM	4
Re-optimization of the binary Sb − Se system aided by ab-initio calculations	4
Experimental investigation and thermodynamic description of Mg–Sc–Zn ternary system	4
Thermodynamic modeling of the Ni-Ti-Cr system and the B2/B19′ martensitic transformation	4
Effect of TiO2 on viscosity and structure for CaO-SiO2-Al2O3-based mold flux	4
Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys	4
Thermodynamic assessment of the Ga–Se–Te system	4
Modeling of molar volume for the Ni–Al γ/γ′ binary phases within the framework of CALPHAD method	4
Phase equilibria and thermodynamic re-assessment of the Cu–Ti system	4
Experimental investigation of phase equilibria in the Fe-Hf-Zr system at 1173 K and 1373 K	4
Experimental investigation and thermodynamic description of the Ni–Ti–W system	4
Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase	4
Evolutionary search for new compounds in the Ti–Si system	4
Experimental investigation and CALPHAD modeling of phase equilibria of the Cu–Ag–Zr system	4
Phase transformations and phase equilibria in the La-Ni and La-Ni-Fe systems. Part 2: Isothermal sections at 750, 600 and 500 °C	4
Diffusivities and atomic mobilities in BCC Ti-Rich Ti–V–Cr ternary alloys	4
Analytical solutions for the correlation functions of perfectly ordered binary phases based on bcc, fcc and cph structures using cluster variation method	4
Modelling the density of Al2O3–CaO–MgO–SiO2 system using the CALPHAD approach	4
Investigation of the solid/liquid phase transitions in the U–Pu–O system	4
Thermodynamic properties of Na2MgSiO4: DFT calculation and experimental validation	4
Rheological properties of Al2O3–CaO–SiO2 slags	4
Experimental study and thermodynamic assessment of thermodynamic properties of pure Li2CO3 and K2CO3	4
Sm–Ti binary thermodynamic database and phase diagram	3
Critical reassessment of the H–Nb system and experimental investigation and thermodynamic modeling of the H–Nb–Zr system	3
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	3
Experimental study and thermodynamic calculation of the Y–Co–Fe system	3
Phase equilibria of FeOx-SiO2-Al2O3 slag system at 1200 °C and pO2 of 10−8.6 atm	3

Phase field investigation on the alumina nanocrystalline growth controlled by mullite-alumina phase transition in alumina-mullite fibers	3
Experimental investigation and thermodynamic calculation of the Cu–Cr–Ti ternary system	3
Experimental phase diagram study of the TiAl-rich part of the Ti–Al–Ni ternary system	3
Experimental diffusion research and assessment of diffusional mobility in HCP Mg–Al-Ga ternary alloys	3
Thermodynamic optimization of the constitutive binaries of the LiCl/RbCl/CaCl2-NaCl-UCl3-PuCl3 systems	3
Thermodynamic assessment of the Ni-Co-M1 (M1 = Re, Ru) and Ni-Re-M2 (M2 = W, Ta) superalloy systems over the whole composition	3
Study on the evolution of phase relations in the Ti–Al–Nb/Cr systems at 0–50 at.% Al region	3
Critical evaluation and thermodynamic modeling of the Al–Li binary system	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
An experimental study on the phase equilibria of the CaO–MgO–SiO2–13%Al2O3–50%TiO2 system in air at 1450 °C	3
Correlation governs the impurity (Ti, Zr, Hf) diffusion in face−centered cubic iridium through first−principles calculation	3
Phase diagram of Pb–Se–Te system I: Experimental study	3
Thermodynamic modeling of the Mg–Mn–Zn system based on the refinement of the Mg–Zn and Mn–Zn systems	3
Thermodynamic modelling of the V–Ti–B system	3
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	3
Study on diffusion and Kirkendall effect in diffusion triples for fcc Ni–Al–Ta alloys	3
High-throughput determination of mechanical and diffusion properties in the Ti–Nb–Fe alloys	3
Experimental investigation and thermodynamic assessment of the Zn–Cu–Sr ternary system	3
Thermodynamic assessment of the Co–Cr–Fe system and atomic mobility study of its fcc phase	3
Thermodynamic modeling of KCl-PrCl3 and KCl-LiCl-PrCl3 systems	3
Hybrid calphad DFT modelling of the Mg–Al–Ca system	3
Ho–Co and Ho-Co-Fe phase diagrams	3
Thermodynamic assessment of the Ga–La and Ga–Pr systems supported by ab-initio calculations	3
High-throughput measurements of interdiffusivities in fcc Co–Ni–Ta alloys at 1373K and 1473K	3
Thermophysical systematics of Ni3In and Ni3Sn compounds: Ab initio database and interrelations	3
Interdiffusivity matrices and atomic mobilities in fcc Co–Ni–Si and Cu–Co–Ni–Si alloys: Experiment and modeling	3
First principles calculation of composition dependence tracer and interdiffusion with phase change in γ/γ′ superalloy: A case study of Ir/Ir3Nb	3
Thermodynamic assessment of the Ga–Lu system by the combination of ab-initio calculations and the CALPHAD approach	3
Experimental investigation and thermodynamic assessment of phase equilibria in the Cr-Re-Ru ternary system	3
Quantification of thermodynamic properties for vaporisation reactions above solid Ga2O3 and In2O3 by Knudsen Effusion Mass Spectrometry	3
Diffusion coefficient measurement and atomic mobility assessment for bcc Ti–V–Fe ternary alloys	3
Thermodynamic modeling of the Al–Co–W, Al–Ni–Ta and Co–Ni–W ternary systems	3
Experimental study coupled with thermodynamic assessment of the NiSO4–K2SO4 quasi binary system	3
Thermodynamic assessments of the U–Nb–Mo and U–Nb–Cr ternary systems	3
Phase diagrams with the driving force and extent of reaction as axis variables	3
Reassessment of low-temperature Gibbs energies of BCC and FCC in steel for T0-temperature evaluation	3
Experimental investigation and thermodynamic optimization of the Al–Ni–Sc ternary system	3
Thermodynamic modeling of the Pd–Zn system with uncertainty quantification and its implication to tailor catalysts	3
Diffusivity and atomic mobility for Fcc Ni–Ti–V alloys: Experiment and modeling	3
Effect of alloying elements on the dissolution behavior of iron in magnesium melt	3
Thermodynamic re-modeling of the Yb-Sb system aided by first-principles calculations	3
Accelerating complex chemical equilibrium calculations — A review	3
Thermodynamic reassessment of Fe-N and Fe-N-C systems	3
Specific heat capacity of the intermetallics ε-Cu3Sn, η/η′-Cu6Sn5, Al3Ni and Al3Ni2	3
On models to describe the volume in the context of establishing high-pressure Gibbs energy databases	2
A promising fuel for fast neutron spectrum Molten Salt Reactor: NaCl-ThCl	2
Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system	2
Experimental investigations on the quinary interdiffusivities in diffusion couples of NiAlCoCr alloy/CoCrFeNi high-entropy alloys	2
Solute clustering governed elastic properties in aluminum	2
Applying constraints to chemical equilibrium calculations through the use of virtual elements	2
Generalized method of sensitivity analysis for uncertainty quantification in Calphad calculations	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 ternary systems of the core sulphate system Na2SO4–K2SO4–MgSO4–CaSO4	2
Rapid screening of high-throughput ground state predictions	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 investigation of Ag–Pd–Sn ternary system	2
On the use of Boltzmann's transformation to solve diffusion problems	2
Numerical simulation of dendritic growth during solidification process using multiphase-field model aided with machine learning method	2
Interdiffusion and atomic mobilities in bcc V–X (X = Mn, Sn and Ni) alloys: Measurement and modeling	2
Study of thermal stability of n-type skutterudites Sr0.07Ba0.07Yb0.07Co4Sb12 by differential thermal analysis and Knudsen effusion method	2
Diffusion coefficients and atomic mobilities in fcc Ag–Ge and Cu–Ge alloys: Experiment and modeling	2
Heat capacities and standard entropies and enthalpies of some compounds essential for steelmaking and refractory design approximated by Debye-Einstein integrals	2
Using nested mappings for heat capacity data processing	2
Critical assessment of the data for Pure Cu from 0 K, using two-state model for the description of the liquid phase	2
A model for multicomponent diffusion in oxide melts	2
“2 1/2th<	2
A predictive model of impurity diffusion coefficients in face-centered-cubic metallic systems based on machine-learning	2
First-principles-based statistical thermodynamic study of atomic interactions and phase stability in Ni-rich Ni-W alloys	2
Comparing fuel additives for fireside corrosion inhibition in pulverised fuel boilers using thermodynamic modelling	2
Magnetically altered phase stability in Fe-based alloys: Modeling and database development	2
Thermodynamic modeling of the Mg–Nd–Sr ternary system with key experimental investigation	2
Alloy composition and process design based on thermodynamic and kinetic simulation: The case of medium Mn steel	2
Revisiting the SGTE lattice stability of bcc aluminum	2
A third generation Calphad description of W–C including a revision of liquid C	2
Interdiffusion behaviors and mechanical properties of Hf-X (X=Nb, Ta) binary systems	2
Viscosity database for ternary Cu–Cr–X (X=Ni, Si, Zr) alloys based on CALPHAD-type modeling	2
Thermodynamic modeling of the Ni–Ti–Hf system	2
Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study	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 investigation of phase equilibria in the Al–Ag–Si system	2
Calculation of adsorption equilibria using CALPHAD models and software	2
Atomic mobilities and diffusivities in the bcc phase of Ti–Nb–Sn system	2
Thermodynamic activity of solute in multicomponent alloy from first-principles: Excess Mg in Mg3(Sb1-Bi )2 as an example	2
Towards more realistic simulations of microstructural evolution in oxidic systems	2
A fully kinetic phase diagram-coupled multicomponent columnar-to-equiaxed grain transition model with an application to additive manufacturing	2
Diffusion assessments for the Al–Cu–Ni system by diffusion triple experiment and two-dimensional diffusion simulation	2
Experimental investigation and thermodynamic assessment of the Mn–Zr system	2
Thermodynamic vaporization studies on Mn-doped sodium niobate	2
Thermodynamic assessment of the Co–Cu–Fe system and diffusion study of its fcc phase	2