CALPHAD-Computer Coupling of Phase Diagrams and Thermochemistry

(The TQCC of CALPHAD-Computer Coupling of Phase Diagrams and Thermochemistry is 5. 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.)
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
Thermodynamic assessment of the Ni–Co–Cr system and Diffusion Study of its fcc phase20
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
Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives18
Thermodynamics of monoclinic and tetragonal hafnium dioxide (HfO2) at ambient pressure17
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
Phase diagrams and thermochemical modeling of salt lake brine systems. IV. Thermodynamic framework and program implementation for multicomponent systems16
CALPHAD modeling of the glass transition for a pure substance, coupling thermodynamics and relaxation kinetics16
Second nearest-neighbor modified embedded-atom method interatomic potentials for the Co-M (M = Ti, V) binary systems15
Addition of V2O5 and V2O3 to the CaO–FeO–Fe2O3–MgO–SiO2 database for vanadium distribution and viscosity calculations14
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
First-principles-only CALPHAD phase diagram of the solid aluminium-nickel (Al-Ni) system13
Phase equilibria of the Al2O3–CaO–SiO2-(0%, 5%, 10%) MgO slag system for non-metallic inclusions control12
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
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
Towards high-throughput microstructure simulation in compositionally complex alloys via machine learning11
Thermodynamic reassessment of the Ag–Cu phase diagram at nano-scale11
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
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
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
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
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
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
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
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
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling6
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
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
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
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
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