CALPHAD-Computer Coupling of Phase Diagrams and Thermochemistry

Papers
(The median citation count of CALPHAD-Computer Coupling of Phase Diagrams and Thermochemistry is 2. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-07-01 to 2024-07-01.)
ArticleCitations
TAF-ID: An international thermodynamic database for nuclear fuels applications50
Thermodynamic description of the constitutive binaries of the NaCl-KCl-UCl3-PuCl3 system25
Impact of gas formation on the transfer of Ti and O from TiO2-bearing basic-fluoride fluxes to submerged arc welded metals: A thermodynamic approach24
DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations20
Thermodynamic assessment of the Co–Cr–Ni, Co–Cr–W and Co–Ni–W20
Thermodynamic assessment of the Ni–Co–Cr system and Diffusion Study of its fcc phase20
Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives18
Diffusivity and atomic mobility for fcc Ni–Cu–Ti alloy: Measurements and an intelligent modeling17
Thermodynamic properties of sodium pyrovanadate (Na4V2O7) at high temperature (298.15–873 K)17
Thermodynamics of monoclinic and tetragonal hafnium dioxide (HfO2) at ambient pressure17
CALPHAD modeling of the glass transition for a pure substance, coupling thermodynamics and relaxation kinetics16
Phase diagrams and thermochemical modeling of salt lake brine systems. IV. Thermodynamic framework and program implementation for multicomponent systems16
Second nearest-neighbor modified embedded-atom method interatomic potentials for the Co-M (M = Ti, V) binary systems15
A self-consistent model to describe the temperature dependence of the bulk modulus, thermal expansion and molar volume compatible with 3rd generation CALPHAD databases14
Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study14
Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems14
Addition of V2O5 and V2O3 to the CaO–FeO–Fe2O3–MgO–SiO2 database for vanadium distribution and viscosity calculations14
First-principles-only CALPHAD phase diagram of the solid aluminium-nickel (Al-Ni) system13
Experimental investigation of phase equilibria in the Co–Fe–La system at 600 and 500 °C12
ICME guided design of heat-treatable Zn-modified Al–Mg alloys12
The third generation Calphad description of Al–C including revisions of pure Al and C12
Thermodynamic assessment of the Ti–Al–Zr system and atomic mobility of its bcc phase12
Phase equilibria of the Al2O3–CaO–SiO2-(0%, 5%, 10%) MgO slag system for non-metallic inclusions control12
Towards high-throughput microstructure simulation in compositionally complex alloys via machine learning11
Thermodynamic reassessment of the Ag–Cu phase diagram at nano-scale11
Recent developments for molten salt systems in Thermochimica11
Diffusion study in BCC Zr–Nb–Ti ternary alloys11
CALPHAD modeling based on Gibbs energy functions from zero kevin and improved magnetic model: A case study on the Cr–Ni system11
A CALPHAD-type Young's modulus database of Ti-rich Ti–Nb–Zr–Mo system11
Critical thermodynamic evaluation of the binary sub-systems of the core sulphate system Na2SO4–K2SO4–MgSO4–CaSO410
Ludwig–Soret effect formulated from the grain-boundary-phase model10
A computational experiment on deducing phase diagrams from spatial thermodynamic data using machine learning techniques10
Evaluating the phase stability of binary titanium alloy Ti-X (X = Mo, Nb, Al, and Zr) using first-principles calculations and a Debye model10
Extraction of titanium resources from the titanium-containing waste slag: Thermodynamic analysis and experimental verification10
Experimental investigation and CALPHAD modeling of the Cu–Cr–Si ternary system10
Assessment of diffusion mobility for bcc phase of Ti–Al–Ni ternary system10
Experimental study and thermodynamic modeling of the Cu–Sn–Si–O system and sub-systems10
Diffusion coefficients and atomic mobilities in fcc Ni–Cu–Mo alloys: Experiment and modeling10
Experimental study and thermodynamic optimization of the ZnO–FeO–Fe2O3–CaO–SiO2 system10
Optimization of the mechanical properties of ultra-fine WC-Co-Cr3C2 cemented carbides via an approach based on thermodynamic calculations and characterization of the experimental results by the Weibul10
Thermodynamic re-assessment of the Mg–Y binary system coupling with the precipitation sequence during aging process9
Thermodynamic optimization of the binary PbO–CaO and ternary PbO–CaO–SiO2 systems9
Thermodynamic evaluation and optimization of LiNO3–KNO3–NaNO3 ternary system9
Kinetic interface condition phase diagram for the rapid solidification of multi-component alloys with an application to additive manufacturing9
Interdiffusion behaviors and mechanical properties of Zn–Cr system9
A thermodynamic assessment of the Mg–Sn–Sb ternary system9
Diffusivities and atomic mobilities in bcc Ti–Mo–Ta alloys9
Thermodynamic assessment of the Fe–V–O system9
Thermodynamic modelling of the ternary Bi-Ga-Te system for potential application in thermoelectric materials9
Experimental investigation and thermodynamic modeling of the Mg–Sn–Sr ternary system9
Atomic mobilities and diffusivities in fcc_A1 Ni–Cr–V system: Modeling and application9
Predictive computations of intermetallic σ phase evolution in duplex steel. I) Thermodynamic modeling of σ phase in the Fe–Cr–Mn–Mo–Ni system8
The interdiffusivity matrices in fcc_A1 Ni–Cr–V alloys: A high-throughput evaluation by CALTPP program8
Experimental study and thermodynamic calculation of the Sm-Co-Fe system8
Thermodynamic description and phase selection for the Mo–Ti–Zr biomedical alloys8
Experimental investigation, thermodynamic modeling and solidified microstructure of the Cu–Ti–Nb ternary system8
Predicting the thermodynamics of aluminum dross denitrification of flue gas8
Effect of alloying on stability of grain boundary in γ phase of the U–Mo and U–Nb systems8
Thermodynamic descriptions of the binary Ni–Sn and ternary Cu–Ni–Sn systems over entire composition range: A revisit8
Statistical approach for automated weighting of datasets: Application to heat capacity data8
Improving mechanical properties of Al–Si–Cu–Mg alloys by microallying Sc using thermodynamic calculations8
Thermodynamic assessment of the RE-B (RE=Ho, Er, Tm) binary systems8
Experimental measurement of diffusion coefficients and assessment of diffusion mobilities in HCP Mg–Li–Al alloys8
Modelling the thermodynamic data for hcp Zn and Cu–Zn alloys– an ab initio and calphad approach8
Thermodynamic coupling in the computation of dendrite growth kinetics for multicomponent alloys8
Genomic materials design: CALculation of PHAse Dynamics8
Phase diagram of Ag–Pb–Sn system8
Thermodynamic re-assessment and liquidus projection of the Cu–Ni–Ti system8
Examination of dendritic growth and microsegregation during solidification of Al–Li binary alloy using the phase-field simulation coupling CALPHAD data8
Thermodynamic properties of magnesium orthovanadate Mg3(VO4)2 at high temperatures (298.15–1473 K)8
Thermodynamic modeling of the Al–Nb–V system7
Effect of MgO on the liquid/spinel/matte/gas equilibria in the Si–Fe–Mg–O–Cu–S system at controlled P(SO2) 0.3 and 0.6 atm7
Design of ESR slag for remelting 9CrMoCoB steel through experiments and thermodynamic calculations7
Thermodynamic optimization of the binary CaO–ZnO and ternary CaO–ZnO–SiO2 systems7
Experimental study of thermodynamic properties and phase equilibria in Na2CO3–K2CO3 system7
Experimental investigation and modeling of the Cu–Sn system in vacuum distillation7
A thermodynamic description of the Al–Cu–Fe–Mn system for an immiscible medium-entropy alloy design7
Diffusion behaviors and atomic mobilities in Mg–Sc hcp and bcc alloys: Investigation via single-phase and multi-phase diffusion couples7
CALPHAD: Method for calculation of finite temperature thermodynamic properties for magnetic allotropes—Case study on Fe, Co and Ni7
Interdiffusion behaviors and mechanical properties in BCC Zr-rich Zr–Nb–Ta system7
Experimental investigation and thermodynamic modeling of the Mg–Cu–Ca ternary system7
First-principles study of FeNi1-xCrx (0≤x≤1) disordered alloys from special quasirandom structures7
Thermodynamic optimization of the As–S system7
Facilitating flux design process geared towards submerged arc welding via thermodynamic approach: Case study into CaF2–SiO2–Na2O–Al2O3–TiO2 agglomerated flux7
Experimental investigation and thermodynamic description of the Ni–Ta–W system7
Thermodynamic modelling of the Al–Co–Mn system7
Genesis of plasticity-induced serrated metal flow in medium-Mn steel7
Mobilities of Ti and Fe in disordered TiFe-BCC assessed from new experimental data6
Thermodynamic calculation and solidification behavior of the La-Pr-Fe and Ce-Pr-Fe ternary systems6
Algorithms useful for calculating multi-component equilibria, phase diagrams and other kinds of diagrams6
Thermodynamic modeling of selected ternary systems containing Y and CALPHAD simulation of CoNiCrAlY metallic coatings6
CALPHAD and the materials genome A 10 year anniversary6
Thermodynamic modeling of the Te-X (X = Zr, Ce, Eu) systems6
Thermodynamic calculation of S−Sb system and Cu−S−Sb system6
Predictive computations of intermetallic σ phase evolution in duplex steel. II) Thermo-kinetic simulation in duplex and hyper duplex stainless steels6
Thermodynamic model for CoSO4(aq) and the related solid hydrates in the temperature range from 270 to 374 K and at atmospheric pressure6
Phase equilibria and thermodynamic investigation of the In–Li system6
Third-generation CALPHAD description of pure GeO2 at 1 atm6
Binary Ti–Fe system. Part I: Experimental investigation at high pressure6
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling6
Thermodynamic optimization of the Cu–As–S system6
Phase equilibria investigation of the Al–Ni–Er ternary system at 600 °C and 700 °C6
Critical assessment of thermodynamic properties of important polycyclic aromatic hydrocarbon compounds (PAHs) in coal tar pitch at typical temperature ranges of the carbonization process6
Thermodynamic modeling of the Ta-O system6
Critical evaluation and thermodynamic modeling of the Fe–P and Fe–C–P system6
A description of the thermodynamic properties of pure indium in the solid and liquid states from 0 K5
Experimental investigation and thermodynamic modeling of the Mo–Co–B ternary system5
Binary Ti–Fe system. Part II: Modelling of pressure-dependent phase stabilities5
Thermodynamic modeling of ZrO2–Y2O3–SiO2 and ZrO2-Gd2O3–SiO2 systems5
The origins, growth and current industrial impact of Calphad5
An experimental study on the phase equilibria of FeOx-saturated iron silicate slags and metallic copper alloys at 1200–1300 °C5
Thermodynamic modelling of the Al–Co–Fe system5
Steels classification by machine learning and Calphad methods5
Phase transition, microstructure and solidification of Ce–La–Fe and Ce–Nd–Fe alloys: Experimental investigation and thermodynamic calculation5
Melting temperature prediction by thermoelastic instability: An ab initio modelling, for periclase (MgO)5
Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study5
Experimental investigation and modeling of vapor-liquid equilibria for Bi–Zn and Bi–Sn–Zn systems at 10 Pa5
Thermodynamic re-optimizations of the Ru–X (X=Al, Hf, Mo, Ti) binary systems5
Study of thermal stability of half-Heusler alloys TiFe1.33Sb and TixNb1-xFeSb (x = 0, 0.15) by differential thermal analysis and Knudsen effusion method5
Thermodynamics of the Ti–Al–O system5
Phase equilibria study in the system “Fe2O3”-ZnO-Al2O3-(PbO+CaO+SiO2) in air5
Experimental investigation and thermodynamic description of the Fe–Mo–Zr system5
Predicting kinetic interface condition for austenite to ferrite transformation by multi-component continuous growth model5
Liquidus projection of the Al–Nb–V system5
Gaseous phase above Ru–O system: A thermodynamic data assessment5
Experimental investigation of the Ni-V-W ternary phase diagrams5
Experimental investigation and thermodynamic calculation of the Co–Sn–Bi ternary system4
Experimental and thermodynamic study of high-temperature phase stability of Fe–Zr binary alloy4
Thermodynamic properties of Na2MgSiO4: DFT calculation and experimental validation4
Interdiffusion and atomic mobility of the Mg–Sn–Zn system4
Experimental investigation and thermodynamic assessment of the Ag–Cr–Y and Ag–Cu–Y ternary systems4
Experimental investigation and thermodynamic assessment of the Al–Er system4
Thermodynamic description of the binary Al–V and ternary Al–Cr–V systems4
Effects of Al2O3 and “Cr2O3” on phase equilibria of the system “FeO”−MgO−SiO2 at iron saturation4
Experimental investigation and thermodynamic calculation of Ti-Hf-Mn system4
Experimental determination of phase equilibria in the Y–Co–Ti system through diffusion couples and equilibrium alloys4
Experimental investigation of phase equilibria in the Fe-Hf-Zr system at 1173 K and 1373 K4
Integrating computational and experimental thermodynamics of refractory materials at high temperature4
Experimental investigation and thermodynamic description of Mg–Sc–Zn ternary system4
Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase4
Evolutionary search for new compounds in the Ti–Si system4
The specific heat of Al-based compounds, evaluation of the Neumann-Kopp rule and proposal for a modified Neumann-Kopp rule4
Thermodynamic assessment of the Ga–Se–Te system4
Ultra-light Mg–Li alloy by design to achieve unprecedented high stiffness using the CALPHAD approach4
Coupled experimental phase diagram study and thermodynamic optimization of the Na2O–B2O3–Fe2O3 system in air4
Modeling of molar volume for the Ni–Al γ/γ′ binary phases within the framework of CALPHAD method4
Modelling the density of Al2O3–CaO–MgO–SiO2 system using the CALPHAD approach4
Re-optimization of the binary Sb − Se system aided by ab-initio calculations4
Experimental investigation and thermodynamic re-assessment of the Ti–Zn system and atomic mobility of its bcc phase4
Experimental investigation and thermodynamic description of the Ni–Ti–W system4
Thermodynamic modeling of the Ni-Ti-Cr system and the B2/B19′ martensitic transformation4
Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys4
Experimental study and thermodynamic assessment of thermodynamic properties of pure Li2CO3 and K2CO34
Phase transformations and phase equilibria in the La-Ni and La-Ni-Fe systems. Part 2: Isothermal sections at 750, 600 and 500 °C4
A new model on the viscosities of the Zr–Cu–Al liquid alloys4
Diffusivities and atomic mobilities in BCC Ti-Rich Ti–V–Cr ternary alloys4
Phase equilibria and thermodynamic assessment of the Mo–Nb-Re ternary system4
Machine learning aided high-throughput first-principles calculations to predict the formation enthalpy of σ phase4
Diffusivity and atomic mobility for Fcc Ni–Ti–V alloys: Experiment and modeling3
Investigation of the solid/liquid phase transitions in the U–Pu–O system3
Experimental diffusion research and assessment of diffusional mobility in HCP Mg–Al-Ga ternary alloys3
Thermodynamic modeling of the Pd–Zn system with uncertainty quantification and its implication to tailor catalysts3
Thermophysical systematics of Ni3In and Ni3Sn compounds: Ab initio database and interrelations3
Reassessment of mobility parameters for Cantor High Entropy Alloys through an automated procedure3
Thermodynamic modeling of the Mg–Mn–Zn system based on the refinement of the Mg–Zn and Mn–Zn systems3
Experimental investigation and thermodynamic assessment of phase equilibria in the Cr-Re-Ru ternary system3
Sm–Ti binary thermodynamic database and phase diagram3
Specific heat capacity of the intermetallics ε-Cu3Sn, η/η′-Cu6Sn5, Al3Ni and Al3Ni23
Experimental and computational studies of melting of the spinel phase in the Fe–Al–O ternary system3
Thermodynamic modeling of the Al–Co–W, Al–Ni–Ta and Co–Ni–W ternary systems3
High-throughput determination of mechanical and diffusion properties in the Ti–Nb–Fe alloys3
Ho–Co and Ho-Co-Fe phase diagrams3
Thermodynamic modeling of KCl-PrCl3 and KCl-LiCl-PrCl3 systems3
Hybrid calphad DFT modelling of the Mg–Al–Ca system3
A thermodynamic description of the C–Nb–Ti system over the whole composition and temperature ranges and its application in solidification microstructure analysis3
Thermodynamic assessment of the Ga–La and Ga–Pr systems supported by ab-initio calculations3
Effect of alloying elements on the dissolution behavior of iron in magnesium melt3
Critical evaluation and thermodynamic modeling of the Al–Li binary system3
Thermodynamic assessment of the Ga–Lu system by the combination of ab-initio calculations and the CALPHAD approach3
Thermodynamic reassessment of Fe-N and Fe-N-C systems3
Experimental determination of phase equilibria in the Sm-Co-Zr ternary system3
Interdiffusivity matrices and atomic mobilities in fcc Co–Ni–Si and Cu–Co–Ni–Si alloys: Experiment and modeling3
Phase diagram of Pb–Se–Te system I: Experimental study3
A CALPHAD-based model on the viscosities: A case study on Zr–Fe–Cu liquid alloys3
Phase diagram and thermodynamic properties of the LaI3–RbI binary system3
First-principles calculations and thermodynamic assessment of the Nb–V system using CE-CVM3
Experimental investigation and thermodynamic optimization of the Al–Ni–Sc ternary system3
Thermodynamic assessments of the U–Nb–Mo and U–Nb–Cr ternary systems3
Thermodynamic assessment of the Ni-Co-M1 (M1 = Re, Ru) and Ni-Re-M2 (M2 = W, Ta) superalloy systems over the whole composition3
Study on the evolution of phase relations in the Ti–Al–Nb/Cr systems at 0–50 at.% Al region3
Reassessment of low-temperature Gibbs energies of BCC and FCC in steel for T0-temperature evaluation3
Effect of TiO2 on viscosity and structure for CaO-SiO2-Al2O3-based mold flux3
Experimental investigation and CALPHAD modeling of phase equilibria of the Cu–Ag–Zr system3
Diffusion coefficient measurement and atomic mobility assessment for bcc Ti–V–Fe ternary alloys3
Rheological properties of Al2O3–CaO–SiO2 slags3
Quantification of thermodynamic properties for vaporisation reactions above solid Ga2O3 and In2O3 by Knudsen Effusion Mass Spectrometry3
Phase equilibria and thermodynamic re-assessment of the Cu–Ti system3
Phase equilibria of FeOx-SiO2-Al2O3 slag system at 1200 °C and pO2 of 10−8.6 atm3
Experimental study coupled with thermodynamic assessment of the NiSO4–K2SO4 quasi binary system3
Thermodynamic optimization of the constitutive binaries of the LiCl/RbCl/CaCl2-NaCl-UCl3-PuCl3 systems3
Analytical solutions for the correlation functions of perfectly ordered binary phases based on bcc, fcc and cph structures using cluster variation method3
Thermodynamic modelling of the V–Ti–B system2
Atomic mobilities and diffusivities in the bcc phase of Ti–Nb–Sn system2
Critical reassessment of the H–Nb system and experimental investigation and thermodynamic modeling of the H–Nb–Zr system2
Revisiting the SGTE lattice stability of bcc aluminum2
Phase field investigation on the alumina nanocrystalline growth controlled by mullite-alumina phase transition in alumina-mullite fibers2
Diffusion assessments for the Al–Cu–Ni system by diffusion triple experiment and two-dimensional diffusion simulation2
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 system2
On the use of Boltzmann's transformation to solve diffusion problems2
Experimental phase diagram study of the TiAl-rich part of the Ti–Al–Ni ternary system2
On models to describe the volume in the context of establishing high-pressure Gibbs energy databases2
Thermodynamic modelling assessment of the ternary system Cs-Mo-O2
Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study2
Experimental investigations on the quinary interdiffusivities in diffusion couples of NiAlCoCr alloy/CoCrFeNi high-entropy alloys2
Experimental determination of phase equilibria in the system Fe–Zr (0–100 at.% Zr) by using the “spot” technique, DSC, and XRD2
Using nested mappings for heat capacity data processing2
Thermodynamic modeling of the Mg–Nd–Sr ternary system with key experimental investigation2
High-throughput measurements of interdiffusivities in fcc Co–Ni–Ta alloys at 1373K and 1473K2
Thermodynamic description of the ternary systems of the core sulphate system Na2SO4–K2SO4–MgSO4–CaSO42
Analysis of transformation stasis by the Gibbs energy balance (GEB) approach modified to consider carbon redistribution into remaining austenite2
Alloy composition and process design based on thermodynamic and kinetic simulation: The case of medium Mn steel2
Experimental study and thermodynamic calculation of the Y–Co–Fe system2
Interdiffusion and atomic mobilities in bcc V–X (X = Mn, Sn and Ni) alloys: Measurement and modeling2
Magnetically altered phase stability in Fe-based alloys: Modeling and database development2
Numerical simulation of dendritic growth during solidification process using multiphase-field model aided with machine learning method2
Modification of Lu's (2005) high pressure model for improved high pressure/high temperature extrapolations. Part I: Modeling of platinum at high pressure/high temperature2
Thermodynamic vaporization studies on Mn-doped sodium niobate2
Study of thermal stability of n-type skutterudites Sr0.07Ba0.07Yb0.07Co4Sb12 by differential thermal analysis and Knudsen effusion method2
Experimental investigation and thermodynamic calculation of the Cu–Cr–Ti ternary system2
Heat capacities and standard entropies and enthalpies of some compounds essential for steelmaking and refractory design approximated by Debye-Einstein integrals2
Thermodynamic assessment of the Co–Cr–Fe system and atomic mobility study of its fcc phase2
Comparing fuel additives for fireside corrosion inhibition in pulverised fuel boilers using thermodynamic modelling2
Experimental study of the phase relations at 1023 and 1123 K in the Ag–Cu–Y system2
Accelerating complex chemical equilibrium calculations — A review2
“2 1/2th2
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 system2
Thermodynamic re-modeling of the Yb-Sb system aided by first-principles calculations2
Experimental investigation of Ag–Pd–Sn ternary system2
Correlation governs the impurity (Ti, Zr, Hf) diffusion in face−centered cubic iridium through first−principles calculation2
Phase diagrams with the driving force and extent of reaction as axis variables2
Study on diffusion and Kirkendall effect in diffusion triples for fcc Ni–Al–Ta alloys2
Thermodynamic database for multi-principal element alloys within the system Al–Co–Cr–Fe–Mn–Ni–C2
Rapid screening of high-throughput ground state predictions2
Thermodynamic assessment of the Co–Cu–Fe system and diffusion study of its fcc phase2
Phase relationship in the system MgO-V2O3 between 1661 and 1873 K at PO2=(3.55±0.2)×10-6 and (3.55±0.3)×10-5 Pa2
Thermodynamic modeling of the Ni–Ti–Hf system2
Diffusion coefficients and atomic mobilities in fcc Ag–Ge and Cu–Ge alloys: Experiment and modeling2
Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system2
Thermodynamic activity of solute in multicomponent alloy from first-principles: Excess Mg in Mg3(Sb1-Bi )2 as an example2
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 temperature2
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