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 2022-05-01 to 2026-05-01.)

Article	Citations
Thermodynamic study of binary phase diagram iron-selenium	66
Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system	27
Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system	20
Investigation of the thermal stability of U – 9 wt. % Nb – 3 wt. % Zr alloys using drop calorimetry	17
Thermodynamic assessment of the Ga–Lu system by the combination of ab-initio calculations and the CALPHAD approach	17
Study on the isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase	17
Rheological properties of Al2O3–CaO–SiO2 slags	17
Correlation governs the impurity (Ti, Zr, Hf) diffusion in face−centered cubic iridium through first−principles calculation	16
Modelling the kinetics of bainite transformation with pre-existing martensite in High-Si steels	16
Phase transition, microstructure and solidification of Ce–La–Fe and Ce–Nd–Fe alloys: Experimental investigation and thermodynamic calculation	16
Study on diffusion and Kirkendall effect in diffusion triples for fcc Ni–Al–Ta alloys	16
XTDB, an XML based format for Calphad databases	16
Development of oxide melt solution calorimetry for transition metal diborides	15
Reassessment of mobility parameters for Cantor High Entropy Alloys through an automated procedure	15
Experimental investigation of phase equilibria in the Al–Ag–Si system	14
Thermodynamic assessment of La–Fe–Si systems	14
Diffusivities and atomic mobilities in the fcc phase Ni-Fe-X (X=Mo, W) system	14
Experimental determination of AlN in microalloyed steel and thermodynamic analysis	14
Geometric acceleration of complex chemical equilibrium calculations — Algorithm and application to two- and three-component systems	13
High-throughput measurements of interdiffusivities in fcc Co–Ni–Ta alloys at 1373K and 1473K	13
HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys	12
Thermodynamic modeling of multicomponent MX phases (M= Nb,Ti,V; X=C,N) in steel	12
The composition dependences of thermodynamic, dynamic and structural properties of Al–Ni melts	12
Diffusion coefficients and atomic mobilities in the BCC phase of the Al–Nb–V system	12
Interdiffusion in BCC_B2 Ni–Ti–V alloys at 1223K–1323K	11

Reassessment of low-temperature Gibbs energies of BCC and FCC in steel for T0-temperature evaluation	11
Phase relationship in Gd2O3-Nd2O3-ZrO2 system at 1673 K and 1873 K	11
Experimental diffusion research and assessment of diffusional mobility in HCP Mg–Al-Ga ternary alloys	11
Experimental phase equilibria of the Mg–Sn–Ce ternary system at 800 K	11
Machine learning assisted CALPHAD framework for thermodynamic analysis of CVD SiO N thin films	11
Study of slag formation behavior in iron ore pellets based on thermodynamic calculations and experiments	11
Thermodynamic assessment of RuO4 oxide	11
Application and evaluation of thermodynamic modeling on phase equilibria of the CaO–MgO–SiO2–Al2O3–TiO2 system	10
Experimental phase equilibria and thermodynamic modeling of the Al–Co–Ti ternary system	10
Phase equilibria of the Mg–Sn-Nd ternary system at 400 °C	10
Viscosity database for ternary Cu–Cr–X (X=Ni, Si, Zr) alloys based on CALPHAD-type modeling	10
Thermodynamic properties of calcium antimonates from experiments and first principles	10
Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 at 1673K	10
Thermodynamic evaluation and optimization of (LiF + ReF3) (Re = La, Nd, Gd, Yb, Y, Lu) binary systems	10
Corrigendum to “Experimental study and thermochemical assessment of the reciprocal system Li+, K+//Cl-, CO32-” [Calphad 83 (2023) 102603]	9
Alloy composition and process design based on thermodynamic and kinetic simulation: The case of medium Mn steel	9
Thermodynamic evaluation and optimization of the As–Co, As–Fe and As–Fe–S systems	9
Editorial Board	9
Thermodynamic database for multi-principal element alloys within the system Al–Co–Cr–Fe–Mn–Ni–C	9
New approach to the compound energy formalism (NACEF) Part II. Thermodynamic modelling of the Al–Nb system supported by first-principles calculations	9
Editorial Board	9
Phase equilibria of FeOx-SiO2-Al2O3 slag system at 1200 °C and pO2 of 10−8.6 atm	9
Thermodynamic assessment of the Ga–Gd, Ga–Nb and Gd–Nb binary phase diagrams towards the Ga–Gd–Nb system	9
CALPHAD modeling of κ- carbide dual ordering in Fe-	8
Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel	8
Critical reassessment of the H–Nb system and experimental investigation and thermodynamic modeling of the H–Nb–Zr system	8
First principles calculation of composition dependence tracer and interdiffusion with phase change in γ/γ′ superalloy: A case study of Ir/Ir3Nb	8
Challenges in determining individual chemical potentials of system elements by Gibbs energy minimization	8
Thermodynamic modeling of the Al–Co–W, Al–Ni–Ta and Co–Ni–W ternary systems	8
Phase equilibria at 500 °C of the Mg-Nd-Zn system in the region of 0–50 at%Nd	8
Metallurgical performance of Ca3TiFe2O8	8
Experimental determination and thermodynamic assessment of the Dy-Fe-B system	8
Thermodynamic modeling of phase diagrams in Sm2O3-SiO2, Yb2O3-SiO2 and Lu2O3-SiO2 systems	8
The origins, growth and current industrial impact of Calphad	8
Experiment investigation and thermodynamic assessment of the ternary Ti-Al-Hf system	8
Thermodynamic description and electrical conductivity of the Ge-In-Zn system: Experiments and modeling	8
Experimental investigation and thermodynamic assessment of the Al-Zr-Mn system	8
Genomic materials design: CALculation of PHAse Dynamics	7
Diffusion assessments for the Al–Cu–Ni system by diffusion triple experiment and two-dimensional diffusion simulation	7
Thermodynamic description of Mg–Zn–Sb system supported by experimental work and extrapolation to the Mg–Zn–Al–Sb quaternary system	7
Experimental investigation and thermodynamic calculation of the Si-Zr-Ag ternary system	7
Phase diagrams of Bi–Sb–Se–Te system	7
Phase equilibria and thermodynamic assessment of the Co–Cr binary system	7
Computational-thermodynamics-based martensite-start temperature models	7
Phase diagram evaluation and experimental characterization of the Al-Bi-Ge ternary system	7
First-principles-based statistical thermodynamic study of atomic interactions and phase stability in Ni-rich Ni-W alloys	7
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling	7
Corrigendum to “Reply to comment on the paper ‘Thermodynamic, diffusion and precipitation behaviors in Cu-Ni-Si-Co alloys: Modeling and experimental validation’” [Calphad 92 (2026) 102905]	7
Predicting kinetic interface condition for austenite to ferrite transformation by multi-component continuous growth model	7
Experimental investigation and thermodynamic optimization of the Ni–Ta–Ti system	7

Comment on the paper "Experimental investigation of the Ni–V–W ternary phase diagram", Calphad: Comput. Coupling Phase Diagrams Thermochem. 76 (2022) 102384	7
Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys	7
User-friendly and robust Calphad optimizations using Calphad Optimizer in FactSage	7
Experimental determination and thermodynamic assessment of the Fe-Dy-Y system	7
A novel photoluminescence theory and design rule based on solution entropy for rare earth ion doped alkaline metal silicates	6
Experimental investigation and thermodynamic assessment of the ternary Ti–Zr–Si system	6
Thermodynamic reassessment of Sn–Zr system assisted by DFT phonon calculations	6
Study on the evolution of phase relations in the Ti–Al–Nb/Cr systems at 0–50 at.% Al region	6
Experimental investigation and thermodynamic optimization of the Sc-Sb binary system	6
Efficient acquisition of interdiffusion coefficients matrices and atomic mobilities of fcc Co–Mn–Cr alloys by combining diffusion couple experiments and HitDIC software	6
Modified polyhedron model for predicting standard enthalpy of formation and entropy of mixed oxides	6
Experimental investigation and thermodynamic description of Mg–Sc–Zn ternary system	6
Interest of the regular 2-state model for the description of unary liquids: Presentation of the formalism	6
CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems	6
Thermodynamic coupling in the computation of dendrite growth kinetics for multicomponent alloys	6
Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation	6
High-throughput determination of interdiffusivity in fcc Cu-Al-Sn and Cu-Ni-Al-Sn alloys	6
Thermodynamic assessment of the Ba–La–S and Ga–La–S systems	6
Thermodynamic modeling of the Nd2O3-FeOx-CaO ternary system	6
Calphad-Type Description of Sugar alcohols potential candidate as phase change material	6
Application of polyhedron model to predict heat capacity of mixed oxides	6
Assessment of the precipitation kinetics of Al3Sc and Al3Li in binary alloys using an improved cluster dynamics model	6
Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments and modeling	6
Phase equilibria and microstructure development in Mg-rich Mg-Gd-Sr alloys: Experiments and CALPHAD assessment	6
Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers	6
Diffusion coefficients and atomic mobilities in fcc Ag–Ge and Cu–Ge alloys: Experiment and modeling	6
Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI	6
Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system	6
Editorial Board	5
High-pressure, high-temperature CALPHAD modelling of Ir–Os–Pt system	5
Editorial Board	5
A promising fuel for fast neutron spectrum Molten Salt Reactor: NaCl-ThCl	5
Thermodynamic assessment of the Cr–Mo–Si ternary system	5
The effect of carbon vacancy on the properties of ZrC by MEAM potentials	5
Unveiling the thermodynamic landscape of liquid Ti–Al–Ni alloys through first-principles simulations	5
A validated phase-field model for spinodal decomposition in the ternary Fe–Cr–Co system under an external magnetic field	5
Phase transformation temperatures of the Sn–In–Ni–Zn quaternary system	5
Thermodynamic assessment of the Ni–Co-Re system and diffusion study of its fcc phase	5
Trapping mechanism of metastable β-Ga disclosed by its lattice stability optimization and nucleation behavior exploration	5
Analytically differentiable metrics for phase stability	5
High throughput determination of diffusion coefficients and hardness using diffusion couple technique of γ-phase Fe-Ni-Cu alloys at 1000 °C	5
Experimental investigation and thermodynamic calculation of the Al-Cr-Pd ternary system	5
Phase relations at 1573 K and 1673 K and thermodynamic assessment of ZrO2-SrO-BaO system	5
Thermodynamic assessment of the Eu-Rh system by the combination of ab-initio calculations and CALPHAD approach	5
Accelerating complex chemical equilibrium calculations — A review	5
Generalized method of sensitivity analysis for uncertainty quantification in Calphad calculations	5
Thermodynamic assessment of the Ce H and CeNi5 H system	5
Formation of eta phase during aging at 750–850 °C for Ni-base superalloys with different Ti/Al ratios	5
Thermodynamic re-assessment of the Al-Li-Zn system	5
On models to describe the volume in the context of establishing high-pressure Gibbs energy databases	5
Thermodynamic coupling and interfacial non-equilibrium in a finite-diffusion model of microsegregation	5
Experimental investigation and thermodynamic evaluation of the C–Fe–Zr ternary system	5
Interdiffusivity matrices and atomic mobilities in fcc Ni–Fe–Mo alloys: Experiment and modeling	5
Assessed uncertainty in the Ti-W phase diagram combining experimental and ab-initio data	5
Applying the Effective Bond Energy Formalism (EBEF) to describe the mu (μ) and sigma (σ) phases in the Co-Cr-Ni-W system	5
Summary report of CALPHAD LI –Mannheim, Germany, May 2024	5
Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study	5