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 2020-04-01 to 2024-04-01.)

Article	Citations
TAF-ID: An international thermodynamic database for nuclear fuels applications	44
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	25
Thermodynamic description of the constitutive binaries of the NaCl-KCl-UCl3-PuCl3 system	23
Thermodynamic modelling of the Ca–O system including 3rd generation description of CaO and CaO2	20
Thermodynamic assessment of the Ni–Co–Cr system and Diffusion Study of its fcc phase	19
Thermodynamic assessment of the Co–Cr–Ni, Co–Cr–W and Co–Ni–W	19
Diffusivity and atomic mobility for fcc Ni–Cu–Ti alloy: Measurements and an intelligent modeling	17
DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations	17
First-principle calculations on the Al/L12-Al3Zr heterogeneous nucleation interface	16
Thermodynamic properties of sodium pyrovanadate (Na4V2O7) at high temperature (298.15–873 K)	16
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	15
Thermodynamics of monoclinic and tetragonal hafnium dioxide (HfO2) at ambient pressure	15
Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems	14
Multi-component phase-field simulation of microstructural evolution and elemental distribution in Fe–Cu–Mn–Ni–Al alloy	13
Addition of V2O5 and V2O3 to the CaO–FeO–Fe2O3–MgO–SiO2 database for vanadium distribution and viscosity calculations	12
Thermodynamic assessment of the Ti–Al–Zr system and atomic mobility of its bcc phase	12
Experimental investigation of phase equilibria in the Co–Fe–La system at 600 and 500 °C	12
Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study	12
Phase equilibria of the Al2O3–CaO–SiO2-(0%, 5%, 10%) MgO slag system for non-metallic inclusions control	12
ICME guided design of heat-treatable Zn-modified Al–Mg alloys	12
Thermodynamic reassessment of the Mo–Hf and Mo–Zr systems supported by first-principles calculations	11
Towards high-throughput microstructure simulation in compositionally complex alloys via machine learning	11
Second nearest-neighbor modified embedded-atom method interatomic potentials for the Co-M (M = Ti, V) binary systems	11
A self-consistent model to describe the temperature dependence of the bulk modulus, thermal expansion and molar volume compatible with 3rd generation CALPHAD databases	11

CALPHAD modeling based on Gibbs energy functions from zero kevin and improved magnetic model: A case study on the Cr–Ni system	11
Thermodynamic reassessment of the Ag–Cu phase diagram at nano-scale	11
A CALPHAD-type Young's modulus database of Ti-rich Ti–Nb–Zr–Mo system	10
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 Weibul	10
Extraction of titanium resources from the titanium-containing waste slag: Thermodynamic analysis and experimental verification	10
Experimental investigation and CALPHAD modeling of the Cu–Cr–Si ternary system	10
First-principles-only CALPHAD phase diagram of the solid aluminium-nickel (Al-Ni) system	10
Recent developments for molten salt systems in Thermochimica	10
Assessment of diffusion mobility for bcc phase of Ti–Al–Ni ternary system	10
Evaluating the phase stability of binary titanium alloy Ti-X (X = Mo, Nb, Al, and Zr) using first-principles calculations and a Debye model	10
Thermodynamic assessment of the Fe–V–O system	9
Ludwig–Soret effect formulated from the grain-boundary-phase model	9
A thermodynamic assessment of the Mg–Sn–Sb ternary system	9
Experimental study and thermodynamic optimization of the ZnO–FeO–Fe2O3–CaO–SiO2 system	9
Atomic mobilities and diffusivities in fcc_A1 Ni–Cr–V system: Modeling and application	9
Diffusion coefficients and atomic mobilities in fcc Ni–Cu–Mo alloys: Experiment and modeling	9
Thermodynamic modelling of the ternary Bi-Ga-Te system for potential application in thermoelectric materials	9
Experimental investigation and thermodynamic modeling of the Mg–Sn–Sr ternary system	9
A computational experiment on deducing phase diagrams from spatial thermodynamic data using machine learning techniques	9
Interdiffusion behaviors and mechanical properties of Zn–Cr system	9
Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives	9
Thermodynamic evaluation and investigation of solidification microstructure in the Fe–Cr–Ni–C system	9
Effect of CaO on the liquid/spinel/matte/gas equilibria in the Si–Fe–O–Cu–S system at controlled P(SO2) 0.3 and 0.6 atm	9
Thermodynamic descriptions of the binary Ni–Sn and ternary Cu–Ni–Sn systems over entire composition range: A revisit	8
Critical thermodynamic evaluation of the binary sub-systems of the core sulphate system Na2SO4–K2SO4–MgSO4–CaSO4	8
Thermodynamic description and phase selection for the Mo–Ti–Zr biomedical alloys	8
Thermodynamic assessment of the RE-B (RE=Ho, Er, Tm) binary systems	8
Diffusion study in BCC Zr–Nb–Ti ternary alloys	8
The interdiffusivity matrices in fcc_A1 Ni–Cr–V alloys: A high-throughput evaluation by CALTPP program	8
Experimental study and thermodynamic modeling of the Cu–Sn–Si–O system and sub-systems	8
Thermodynamic re-assessment of the Mg–Y binary system coupling with the precipitation sequence during aging process	8
Thermodynamic optimization of the binary PbO–CaO and ternary PbO–CaO–SiO2 systems	8
Predicting the thermodynamics of aluminum dross denitrification of flue gas	8
Thermal properties of Ag@Ni core-shell nanoparticles	8
Thermodynamic coupling in the computation of dendrite growth kinetics for multicomponent alloys	8
Thermodynamic optimization of the binary PbO-“Cu2O”, “Cu2O”-SiO2 and ternary PbO-“Cu2O”-SiO2 systems	8
Kinetic interface condition phase diagram for the rapid solidification of multi-component alloys with an application to additive manufacturing	8
Thermodynamic re-assessment of pure chromium using modified segmented regression model	8
Experimental investigation, thermodynamic modeling and solidified microstructure of the Cu–Ti–Nb ternary system	8
Diffusivities and atomic mobilities in bcc Ti–Mo–Ta alloys	8
Modelling the thermodynamic data for hcp Zn and Cu–Zn alloys– an ab initio and calphad approach	8
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 atm	7
Thermodynamic re-assessment and liquidus projection of the Cu–Ni–Ti system	7
Experimental investigation and thermodynamic description of the Ni–Ta–W system	7
Effect of alloying on stability of grain boundary in γ phase of the U–Mo and U–Nb systems	7
Experimental investigation and modeling of the Cu–Sn system in vacuum distillation	7
Experimental investigation and thermodynamic modeling of the Mg–Cu–Ca ternary system	7
Genomic materials design: CALculation of PHAse Dynamics	7
Diffusion behaviors and atomic mobilities in Mg–Sc hcp and bcc alloys: Investigation via single-phase and multi-phase diffusion couples	7
CALPHAD: Method for calculation of finite temperature thermodynamic properties for magnetic allotropes—Case study on Fe, Co and Ni	7

Experimental measurement of diffusion coefficients and assessment of diffusion mobilities in HCP Mg–Li–Al alloys	7
First-principles study of FeNi1-xCrx (0≤x≤1) disordered alloys from special quasirandom structures	7
Interdiffusion behaviors and mechanical properties in BCC Zr-rich Zr–Nb–Ta system	7
Predictive computations of intermetallic σ phase evolution in duplex steel. I) Thermodynamic modeling of σ phase in the Fe–Cr–Mn–Mo–Ni system	7
Statistical approach for automated weighting of datasets: Application to heat capacity data	7
Facilitating flux design process geared towards submerged arc welding via thermodynamic approach: Case study into CaF2–SiO2–Na2O–Al2O3–TiO2 agglomerated flux	7
Improving mechanical properties of Al–Si–Cu–Mg alloys by microallying Sc using thermodynamic calculations	7
Thermodynamic evaluation and optimization of LiNO3–KNO3–NaNO3 ternary system	7
Thermodynamic modelling of the Al–Co–Mn system	7
Thermodynamic properties of magnesium orthovanadate Mg3(VO4)2 at high temperatures (298.15–1473 K)	7
Phase diagram of Ag–Pb–Sn system	7
A thermodynamic description of the Al–Cu–Fe–Mn system for an immiscible medium-entropy alloy design	6
Algorithms useful for calculating multi-component equilibria, phase diagrams and other kinds of diagrams	6
Examination of dendritic growth and microsegregation during solidification of Al–Li binary alloy using the phase-field simulation coupling CALPHAD data	6
Thermodynamic optimization of the binary CaO–ZnO and ternary CaO–ZnO–SiO2 systems	6
Critical evaluation and thermodynamic modeling of the Fe–P and Fe–C–P system	6
Binary Ti–Fe system. Part I: Experimental investigation at high pressure	6
Thermodynamic calculation of S−Sb system and Cu−S−Sb system	6
Predictive computations of intermetallic σ phase evolution in duplex steel. II) Thermo-kinetic simulation in duplex and hyper duplex stainless steels	6
Critical assessment of thermodynamic properties of important polycyclic aromatic hydrocarbon compounds (PAHs) in coal tar pitch at typical temperature ranges of the carbonization process	6
CALPHAD and the materials genome A 10 year anniversary	6
Thermodynamic modeling of the Te-X (X = Zr, Ce, Eu) systems	6
Experimental study of thermodynamic properties and phase equilibria in Na2CO3–K2CO3 system	6
Mobilities of Ti and Fe in disordered TiFe-BCC assessed from new experimental data	6
Phase equilibria investigation of the Al–Ni–Er ternary system at 600 °C and 700 °C	6
Design of ESR slag for remelting 9CrMoCoB steel through experiments and thermodynamic calculations	6
Third-generation CALPHAD description of pure GeO2 at 1 atm	6
Genesis of plasticity-induced serrated metal flow in medium-Mn steel	5
Experimental study and thermodynamic calculation of the Sm-Co-Fe system	5
Melting temperature prediction by thermoelastic instability: An ab initio modelling, for periclase (MgO)	5
Thermodynamic calculation and solidification behavior of the La-Pr-Fe and Ce-Pr-Fe ternary systems	5
Thermodynamic assessment of the Ga-Sn-Zn system	5
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling	5
Thermodynamic modeling of the Al–Nb–V system	5
The origins, growth and current industrial impact of Calphad	5
Thermodynamic model for CoSO4(aq) and the related solid hydrates in the temperature range from 270 to 374 K and at atmospheric pressure	5
Experimental investigation and thermodynamic modeling of the Mo–Co–B ternary system	5
Phase equilibria study in the system “Fe2O3”-ZnO-Al2O3-(PbO+CaO+SiO2) in air	5
Binary Ti–Fe system. Part II: Modelling of pressure-dependent phase stabilities	5
Experimental investigation and thermodynamic description of the Fe–Mo–Zr system	5
Experimental investigation and modeling of vapor-liquid equilibria for Bi–Zn and Bi–Sn–Zn systems at 10 Pa	5
Thermodynamic re-optimizations of the Ru–X (X=Al, Hf, Mo, Ti) binary systems	5