OOIR: Observatory of International Research

Papers

(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 2020-11-01 to 2024-11-01.)

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
Thermodynamic assessment of the Co–Cr–Ni, Co–Cr–W and Co–Ni–W	20
DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations	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
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
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
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
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
Phase diagram of Ag–Pb–Sn system	8
Thermodynamic re-optimizations of the Ru–X (X=Al, Hf, Mo, Ti) binary systems	8
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
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 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
Thermodynamic calculation of S−Sb system and Cu−S−Sb system	6
The origins, growth and current industrial impact of Calphad	6
Predictive computations of intermetallic σ phase evolution in duplex steel. II) Thermo-kinetic simulation in duplex and hyper duplex stainless steels	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 optimization of the Cu–As–S system	6
A CALPHAD-based model on the viscosities: A case study on Zr–Fe–Cu liquid alloys	6
Predicting kinetic interface condition for austenite to ferrite transformation by multi-component continuous growth model	6
Phase equilibria investigation of the Al–Ni–Er ternary system at 600 °C and 700 °C	6
Thermodynamic modeling of ZrO2–Y2O3–SiO2 and ZrO2-Gd2O3–SiO2 systems	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
Mobilities of Ti and Fe in disordered TiFe-BCC assessed from new experimental data	6
Algorithms useful for calculating multi-component equilibria, phase diagrams and other kinds of diagrams	6
Thermodynamic calculation and solidification behavior of the La-Pr-Fe and Ce-Pr-Fe ternary 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
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
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