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 2021-11-01 to 2025-11-01.)

Article	Citations
Thermodynamic assessment of the Ga–Lu system by the combination of ab-initio calculations and the CALPHAD approach	49
Thermodynamic study of binary phase diagram iron-selenium	26
XTDB, an XML based format for Calphad databases	22
Experimental investigation and thermodynamic modeling of the Mg–Cu–Ca ternary system	18
Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system	17
Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system	16
Rheological properties of Al2O3–CaO–SiO2 slags	16
Investigation of the thermal stability of U – 9 wt. % Nb – 3 wt. % Zr alloys using drop calorimetry	15
Phase transition, microstructure and solidification of Ce–La–Fe and Ce–Nd–Fe alloys: Experimental investigation and thermodynamic calculation	14
Study on the isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase	14
Study on diffusion and Kirkendall effect in diffusion triples for fcc Ni–Al–Ta alloys	14
Reassessment of mobility parameters for Cantor High Entropy Alloys through an automated procedure	13
Correlation governs the impurity (Ti, Zr, Hf) diffusion in face−centered cubic iridium through first−principles calculation	13
Diffusivities and atomic mobilities in the fcc phase Ni-Fe-X (X=Mo, W) system	13
Experimental investigation and thermodynamic modeling of the Mo–Co–B ternary system	12
High-throughput measurements of interdiffusivities in fcc Co–Ni–Ta alloys at 1373K and 1473K	12
Thermodynamic modeling of multicomponent MX phases (M= Nb,Ti,V; X=C,N) in steel	12
Geometric acceleration of complex chemical equilibrium calculations — Algorithm and application to two- and three-component systems	12
Development of oxide melt solution calorimetry for transition metal diborides	12
Experimental determination of AlN in microalloyed steel and thermodynamic analysis	12
Diffusion coefficients and atomic mobilities in the BCC phase of the Al–Nb–V system	11
The composition dependences of thermodynamic, dynamic and structural properties of Al–Ni melts	11
Diffusivities and atomic mobilities in bcc Ti–Mo–Ta alloys	11
Experimental investigation of phase equilibria in the Al–Ag–Si system	11
Thermodynamic assessment of La–Fe–Si systems	11

Study of slag formation behavior in iron ore pellets based on thermodynamic calculations and experiments	10
Reassessment of low-temperature Gibbs energies of BCC and FCC in steel for T0-temperature evaluation	10
HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys	10
Phase relationship in Gd2O3-Nd2O3-ZrO2 system at 1673 K and 1873 K	10
Machine learning assisted CALPHAD framework for thermodynamic analysis of CVD SiO N thin films	10
Experimental investigation of the Ni-V-W ternary phase diagrams	10
DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations	10
Thermodynamic properties of calcium antimonates from experiments and first principles	10
Experimental investigations on the quinary interdiffusivities in diffusion couples of NiAlCoCr alloy/CoCrFeNi high-entropy alloys	10
Experimental investigation and thermodynamic re-assessment of the Ti–Zn system and atomic mobility of its bcc phase	10
Experimental diffusion research and assessment of diffusional mobility in HCP Mg–Al-Ga ternary alloys	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	9
Thermodynamic assessment of RuO4 oxide	9
A computational study on the mixing and reduction of slags from ferrochrome and stainless steel production	9
Viscosity database for ternary Cu–Cr–X (X=Ni, Si, Zr) alloys based on CALPHAD-type modeling	9
Thermodynamic evaluation and optimization of (LiF + ReF3) (Re = La, Nd, Gd, Yb, Y, Lu) binary systems	9
CALPHAD modeling of κ- carbide dual ordering in Fe-	8
Alloy composition and process design based on thermodynamic and kinetic simulation: The case of medium Mn steel	8
Phase equilibria of FeOx-SiO2-Al2O3 slag system at 1200 °C and pO2 of 10−8.6 atm	8
Experimental investigation and thermodynamic optimization of the Al–Ni–Sc ternary system	8
Editorial Board	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
Experimental determination and thermodynamic assessment of the Dy-Fe-B system	8
Corrigendum to “Experimental study and thermochemical assessment of the reciprocal system Li+, K+//Cl-, CO32-” [Calphad 83 (2023) 102603]	8
Editorial Board	8
Thermodynamic assessment of the Ga–Gd, Ga–Nb and Gd–Nb binary phase diagrams towards the Ga–Gd–Nb system	8
Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 at 1673K	8
The origins, growth and current industrial impact of Calphad	8
Challenges in determining individual chemical potentials of system elements by Gibbs energy minimization	8
Critical reassessment of the H–Nb system and experimental investigation and thermodynamic modeling of the H–Nb–Zr system	8
Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel	8
Thermodynamic evaluation and optimization of the As–Co, As–Fe and As–Fe–S systems	8
Thermodynamic modeling of the Al–Co–W, Al–Ni–Ta and Co–Ni–W ternary systems	8
New approach to the compound energy formalism (NACEF) Part II. Thermodynamic modelling of the Al–Nb system supported by first-principles calculations	8
Phase equilibria of the Mg–Sn-Nd ternary system at 400 °C	8
Genomic materials design: CALculation of PHAse Dynamics	8
Thermodynamic database for multi-principal element alloys within the system Al–Co–Cr–Fe–Mn–Ni–C	8
Effects of Al2O3 and “Cr2O3” on phase equilibria of the system “FeO”−MgO−SiO2 at iron saturation	7
Experiment investigation and thermodynamic assessment of the ternary Ti-Al-Hf system	7
Thermodynamic description and electrical conductivity of the Ge-In-Zn system: Experiments and modeling	7
Metallurgical performance of Ca3TiFe2O8	7
Predicting kinetic interface condition for austenite to ferrite transformation by multi-component continuous growth model	7
Thermodynamic assessment of the Fe–Ni–Rh–Ti system	7
Phase equilibria at 500 °C of the Mg-Nd-Zn system in the region of 0–50 at%Nd	7
Phase equilibria and thermodynamic assessment of the Co–Cr binary system	7
First principles calculation of composition dependence tracer and interdiffusion with phase change in γ/γ′ superalloy: A case study of Ir/Ir3Nb	7
The phase diagram of the MnTe–SnTe–Sb2Te3 ternary system and synthesis of the iso- and aliovalent cation-substituted solid solutions	7
User-friendly and robust Calphad optimizations using Calphad Optimizer in FactSage	6
Thermodynamic description of Mg–Zn–Sb system supported by experimental work and extrapolation to the Mg–Zn–Al–Sb quaternary system	6

Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments and modeling	6
Phase diagrams of Bi–Sb–Se–Te system	6
Assessment of the precipitation kinetics of Al3Sc and Al3Li in binary alloys using an improved cluster dynamics model	6
Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers	6
Size- and shape-dependent phase diagram of Ga-Sb nanoparticles	6
Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation	6
Interest of the regular 2-state model for the description of unary liquids: Presentation of the formalism	6
Phase diagram evaluation and experimental characterization of the Al-Bi-Ge ternary system	6
First-principles-based statistical thermodynamic study of atomic interactions and phase stability in Ni-rich Ni-W alloys	6
Experimental investigation and thermodynamic optimization of the Ni–Ta–Ti system	6
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling	6
Thermodynamic coupling in the computation of dendrite growth kinetics for multicomponent alloys	6
Diffusion coefficients and atomic mobilities in fcc Ag–Ge and Cu–Ge alloys: Experiment and modeling	6
A novel photoluminescence theory and design rule based on solution entropy for rare earth ion doped alkaline metal silicates	6
“2 1/2th<	6
Thermodynamic reassessment of Sn–Zr system assisted by DFT phonon calculations	6
Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys	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
Experimental investigation and thermodynamic calculation of the Si-Zr-Ag ternary system	6
Computational-thermodynamics-based martensite-start temperature models	6
Diffusion assessments for the Al–Cu–Ni system by diffusion triple experiment and two-dimensional diffusion simulation	6
Modified polyhedron model for predicting standard enthalpy of formation and entropy of mixed oxides	6
CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems	6
Experimental investigation and thermodynamic optimization of the Sc-Sb binary system	6
Application of polyhedron model to predict heat capacity of mixed oxides	6
Thermodynamic re-assessment of the Al-Li-Zn system	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
Calphad-Type Description of Sugar alcohols potential candidate as phase change material	5
Experimental investigation and thermodynamic description of Mg–Sc–Zn ternary system	5
Analytically differentiable metrics for phase stability	5
Interdiffusivity matrices and atomic mobilities in fcc Ni–Fe–Mo alloys: Experiment and modeling	5
Trapping mechanism of metastable β-Ga disclosed by its lattice stability optimization and nucleation behavior exploration	5
Phase equilibria and microstructure development in Mg-rich Mg-Gd-Sr alloys: Experiments and CALPHAD assessment	5
High-throughput determination of interdiffusivity in fcc Cu-Al-Sn and Cu-Ni-Al-Sn alloys	5
Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI	5
Thermodynamic coupling and interfacial non-equilibrium in a finite-diffusion model of microsegregation	5
Experimental investigation and thermodynamic calculation of the Al-Cr-Pd ternary system	5
Thermodynamic assessment of the Cr–Mo–Si ternary system	5
Gaseous phase above Ru–O system: A thermodynamic data assessment	5
Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study	5
Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system	5
A promising fuel for fast neutron spectrum Molten Salt Reactor: NaCl-ThCl	5
Study on the evolution of phase relations in the Ti–Al–Nb/Cr systems at 0–50 at.% Al region	5
Editorial Board	5
Experimental investigation and thermodynamic evaluation of the C–Fe–Zr ternary system	5