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 2021-09-01 to 2025-09-01.)

Article	Citations
Study on the isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase	45
Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system	29
Experimental investigation and thermodynamic modeling of the Mg–Cu–Ca ternary system	26
Reassessment of mobility parameters for Cantor High Entropy Alloys through an automated procedure	21
Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system	18
Thermodynamic assessment of the Ga–Lu system by the combination of ab-initio calculations and the CALPHAD approach	17
Thermodynamic study of binary phase diagram iron-selenium	16
Correlation governs the impurity (Ti, Zr, Hf) diffusion in face−centered cubic iridium through first−principles calculation	16
XTDB, an XML based format for Calphad databases	16
Investigation of the thermal stability of U – 9 wt. % Nb – 3 wt. % Zr alloys using drop calorimetry	15
Rheological properties of Al2O3–CaO–SiO2 slags	15
Binary Ti–Fe system. Part I: Experimental investigation at high pressure	15
Phase transition, microstructure and solidification of Ce–La–Fe and Ce–Nd–Fe alloys: Experimental investigation and thermodynamic calculation	15
Study on diffusion and Kirkendall effect in diffusion triples for fcc Ni–Al–Ta alloys	15
Experimental investigation of phase equilibria in the Al–Ag–Si system	14
Thermodynamic assessment of La–Fe–Si systems	14
Experimental investigation and thermodynamic modeling of the Mo–Co–B ternary system	13
High-throughput measurements of interdiffusivities in fcc Co–Ni–Ta alloys at 1373K and 1473K	13
Geometric acceleration of complex chemical equilibrium calculations — Algorithm and application to two- and three-component systems	12
Diffusivities and atomic mobilities in bcc Ti–Mo–Ta alloys	12
Diffusion coefficients and atomic mobilities in the BCC phase of the Al–Nb–V system	12
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	11
Development of oxide melt solution calorimetry for transition metal diborides	11
Thermodynamic modeling of the Te-X (X = Zr, Ce, Eu) systems	11

The composition dependences of thermodynamic, dynamic and structural properties of Al–Ni melts	11
Diffusivities and atomic mobilities in the fcc phase Ni-Fe-X (X=Mo, W) system	11
Reassessment of low-temperature Gibbs energies of BCC and FCC in steel for T0-temperature evaluation	11
A computational experiment on deducing phase diagrams from spatial thermodynamic data using machine learning techniques	11
Experimental diffusion research and assessment of diffusional mobility in HCP Mg–Al-Ga ternary alloys	11
Machine learning assisted CALPHAD framework for thermodynamic analysis of CVD SiO N thin films	11
Experimental determination of AlN in microalloyed steel and thermodynamic analysis	11
Experimental investigation of the Ni-V-W ternary phase diagrams	10
Experimental investigations on the quinary interdiffusivities in diffusion couples of NiAlCoCr alloy/CoCrFeNi high-entropy alloys	10
Phase relationship in Gd2O3-Nd2O3-ZrO2 system at 1673 K and 1873 K	10
Thermodynamic assessment of RuO4 oxide	10
Thermodynamic modelling of the Al–Co–Fe system	10
DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations	10
Thermodynamic evaluation and optimization of (LiF + ReF3) (Re = La, Nd, Gd, Yb, Y, Lu) binary systems	10
Experimental investigation and thermodynamic re-assessment of the Ti–Zn system and atomic mobility of its bcc phase	10
Study of slag formation behavior in iron ore pellets based on thermodynamic calculations and experiments	10
Interdiffusion in BCC_B2 Ni–Ti–V alloys at 1223K–1323K	10
Experimental phase equilibria of the Mg–Sn–Ce ternary system at 800 K	10
Experimental investigation and thermodynamic optimization of the Al–Ni–Sc ternary system	9
Phase diagrams with the driving force and extent of reaction as axis variables	9
Corrigendum to “Experimental study and thermochemical assessment of the reciprocal system Li+, K+//Cl-, CO32-” [Calphad 83 (2023) 102603]	9
Viscosity database for ternary Cu–Cr–X (X=Ni, Si, Zr) alloys based on CALPHAD-type modeling	9
Thermodynamic properties of calcium antimonates from experiments and first principles	9
Thermodynamic modeling of the Al–Co–W, Al–Ni–Ta and Co–Ni–W ternary systems	9
A computational study on the mixing and reduction of slags from ferrochrome and stainless steel production	9
Editorial Board	9
Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 at 1673K	9
Experimental investigation and modeling of vapor-liquid equilibria for Bi–Zn and Bi–Sn–Zn systems at 10 Pa	9
Thermodynamic database for multi-principal element alloys within the system Al–Co–Cr–Fe–Mn–Ni–C	8
Phase diagram of Pb–Se–Te system I: Experimental study	8
Genomic materials design: CALculation of PHAse Dynamics	8
Thermodynamic evaluation and optimization of the As–Co, As–Fe and As–Fe–S systems	8
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 system	8
Interdiffusion and atomic mobilities in bcc V–X (X = Mn, Sn and Ni) alloys: Measurement and modeling	8
Phase equilibria of FeOx-SiO2-Al2O3 slag system at 1200 °C and pO2 of 10−8.6 atm	8
Mobilities of Ti and Fe in disordered TiFe-BCC assessed from new experimental data	8
Phase equilibria of the Mg–Sn-Nd ternary system at 400 °C	8
Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel	8
CALPHAD modeling of κ- carbide dual ordering in Fe-	8
New approach to the compound energy formalism (NACEF) Part II. Thermodynamic modelling of the Al–Nb system supported by first-principles calculations	8
The origins, growth and current industrial impact of Calphad	8
Thermodynamic description and electrical conductivity of the Ge-In-Zn system: Experiments and modeling	8
Predicting kinetic interface condition for austenite to ferrite transformation by multi-component continuous growth model	8
Alloy composition and process design based on thermodynamic and kinetic simulation: The case of medium Mn steel	8
Interdiffusion behaviors and mechanical properties of Zn–Cr system	8
Thermodynamic assessment of the Ga–Gd, Ga–Nb and Gd–Nb binary phase diagrams towards the Ga–Gd–Nb system	8
First principles calculation of composition dependence tracer and interdiffusion with phase change in γ/γ′ superalloy: A case study of Ir/Ir3Nb	7
Thermodynamic assessment of the As-X (X=Si, Ge, Sn) binary systems	7
Experimental determination and thermodynamic assessment of the Dy-Fe-B system	7
Phase equilibria and thermodynamic assessment of the Co–Cr binary system	7

Metallurgical performance of Ca3TiFe2O8	7
Experiment investigation and thermodynamic assessment of the ternary Ti-Al-Hf system	7
Thermodynamic assessment of the Fe–Ni–Rh–Ti system	7
Effects of Al2O3 and “Cr2O3” on phase equilibria of the system “FeO”−MgO−SiO2 at iron saturation	7
The phase diagram of the MnTe–SnTe–Sb2Te3 ternary system and synthesis of the iso- and aliovalent cation-substituted solid solutions	7
Challenges in determining individual chemical potentials of system elements by Gibbs energy minimization	7
Phase equilibria at 500 °C of the Mg-Nd-Zn system in the region of 0–50 at%Nd	7
Critical reassessment of the H–Nb system and experimental investigation and thermodynamic modeling of the H–Nb–Zr system	7
Computational-thermodynamics-based martensite-start temperature models	7
Application of polyhedron model to predict heat capacity of mixed oxides	6
Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation	6
“2 1/2th<	6
First-principles-based statistical thermodynamic study of atomic interactions and phase stability in Ni-rich Ni-W alloys	6
Phase relationship in V2O3-rich region of the V2O3–CaO system between 1573–1773 K at PO2 = 10−10 and 10−11 atm	6
Experimental investigation and thermodynamic calculation of the Si-Zr-Ag ternary system	6
Phase diagrams of Bi–Sb–Se–Te system	6
User-friendly and robust Calphad optimizations using Calphad Optimizer in FactSage	6
Thermodynamic reassessment of Sn–Zr system assisted by DFT phonon calculations	6
Size- and shape-dependent phase diagram of Ga-Sb nanoparticles	6
Experimental investigation and thermodynamic optimization of the Sc-Sb binary system	6
Phase diagram evaluation and experimental characterization of the Al-Bi-Ge ternary system	6
Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys	6
Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments and modeling	6
Thermodynamic coupling in the computation of dendrite growth kinetics for multicomponent alloys	6
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling	6
Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study	6
Interest of the regular 2-state model for the description of unary liquids: Presentation of the formalism	6
Thermodynamic properties of sodium hexatitanate (Na2Ti6O13) at high temperature (298.15–1573 K)	6
CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems	6
Thermodynamic description of Mg–Zn–Sb system supported by experimental work and extrapolation to the Mg–Zn–Al–Sb quaternary system	6
Comment on the paper "Experimental investigation of the Ni–V–W ternary phase diagram", Calphad: Comput. Coupling Phase Diagrams Thermochem. 76 (2022) 102384	6
Diffusion assessments for the Al–Cu–Ni system by diffusion triple experiment and two-dimensional diffusion simulation	6
Experimental investigation and thermodynamic optimization of the Ni–Ta–Ti system	6
Assessment of the precipitation kinetics of Al3Sc and Al3Li in binary alloys using an improved cluster dynamics model	6
Diffusion coefficients and atomic mobilities in fcc Ag–Ge and Cu–Ge alloys: Experiment and modeling	5
Editorial Board	5
Interdiffusivity matrices and atomic mobilities in fcc Ni–Fe–Mo alloys: Experiment and modeling	5
Thermodynamic coupling and interfacial non-equilibrium in a finite-diffusion model of microsegregation	5
Experimental investigation, thermodynamic modeling and solidified microstructure of the Cu–Ti–Nb ternary system	5
Experimental investigation and thermodynamic calculation of the Al-Cr-Pd ternary system	5
Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI	5
Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system	5
Thermodynamic assessment of the Ni-Co-M1 (M1 = Re, Ru) and Ni-Re-M2 (M2 = W, Ta) superalloy systems over the whole composition	5
A novel photoluminescence theory and design rule based on solution entropy for rare earth ion doped alkaline metal silicates	5
Experimental investigation and thermodynamic description of Mg–Sc–Zn ternary system	5
Trapping mechanism of metastable β-Ga disclosed by its lattice stability optimization and nucleation behavior exploration	5
Thermodynamic assessment of the Cr–Mo–Si ternary system	5
Gaseous phase above Ru–O system: A thermodynamic data assessment	5
Experimental investigation and thermodynamic evaluation of the C–Fe–Zr ternary system	5
Study on the evolution of phase relations in the Ti–Al–Nb/Cr systems at 0–50 at.% Al region	5
Phase equilibria and microstructure development in Mg-rich Mg-Gd-Sr alloys: Experiments and CALPHAD assessment	5
Calphad-Type Description of Sugar alcohols potential candidate as phase change material	5
Addition of V2O5 and V2O3 to the CaO–FeO–Fe2O3–MgO–SiO2 database for vanadium distribution and viscosity calculations	5
A promising fuel for fast neutron spectrum Molten Salt Reactor: NaCl-ThCl	5
Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems	5
Thermodynamic re-assessment of the Al-Li-Zn system	5
High throughput determination of diffusion coefficients and hardness using diffusion couple technique of γ-phase Fe-Ni-Cu alloys at 1000 °C	5
On models to describe the volume in the context of establishing high-pressure Gibbs energy databases	5
Efficient acquisition of interdiffusion coefficients matrices and atomic mobilities of fcc Co–Mn–Cr alloys by combining diffusion couple experiments and HitDIC software	5
Modified polyhedron model for predicting standard enthalpy of formation and entropy of mixed oxides	5
High-throughput determination of interdiffusivity in fcc Cu-Al-Sn and Cu-Ni-Al-Sn alloys	5
Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers	5