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 2021-05-01 to 2025-05-01.)

Article	Citations
Phase transition, microstructure and solidification of Ce–La–Fe and Ce–Nd–Fe alloys: Experimental investigation and thermodynamic calculation	31
Investigation of the thermal stability of U – 9 wt. % Nb – 3 wt. % Zr alloys using drop calorimetry	26
Binary Ti–Fe system. Part I: Experimental investigation at high pressure	24
Thermodynamic study of binary phase diagram iron-selenium	23
Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system	18
Study on the isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase	16
Rheological properties of Al2O3–CaO–SiO2 slags	16
Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system	15
Experimental investigation and thermodynamic modeling of the Mg–Cu–Ca ternary system	15
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	14
Correlation governs the impurity (Ti, Zr, Hf) diffusion in face−centered cubic iridium through first−principles calculation	14
Thermodynamic assessment of the Ga–Lu system by the combination of ab-initio calculations and the CALPHAD approach	14
Experimental investigation of phase equilibria in the Al–Ag–Si system	13
Thermodynamic assessment of La–Fe–Si systems	13
High-throughput measurements of interdiffusivities in fcc Co–Ni–Ta alloys at 1373K and 1473K	12
Experimental investigation and thermodynamic modeling of the Mo–Co–B ternary system	12
HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys	12
Thermodynamic modeling of the Te-X (X = Zr, Ce, Eu) systems	11
Geometric acceleration of complex chemical equilibrium calculations — Algorithm and application to two- and three-component systems	11
Diffusion coefficients and atomic mobilities in the BCC phase of the Al–Nb–V system	11
Reassessment of low-temperature Gibbs energies of BCC and FCC in steel for T0-temperature evaluation	11
Thermodynamic modeling of multicomponent MX phases (M= Nb,Ti,V; X=C,N) in steel	11
Diffusivities and atomic mobilities in bcc Ti–Mo–Ta alloys	11
A computational experiment on deducing phase diagrams from spatial thermodynamic data using machine learning techniques	11

Experimental determination of AlN in microalloyed steel and thermodynamic analysis	11
The composition dependences of thermodynamic, dynamic and structural properties of Al–Ni melts	11
Machine learning assisted CALPHAD framework for thermodynamic analysis of CVD SiO N thin films	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
DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations	10
Experimental investigation of the Ni-V-W ternary phase diagrams	10
Experimental diffusion research and assessment of diffusional mobility in HCP Mg–Al-Ga ternary alloys	10
Thermodynamic modelling of the Al–Co–Fe system	10
Experimental investigations on the quinary interdiffusivities in diffusion couples of NiAlCoCr alloy/CoCrFeNi high-entropy alloys	10
Thermodynamic evaluation and optimization of (LiF + ReF3) (Re = La, Nd, Gd, Yb, Y, Lu) binary systems	9
Viscosity database for ternary Cu–Cr–X (X=Ni, Si, Zr) alloys based on CALPHAD-type modeling	9
Interdiffusion in BCC_B2 Ni–Ti–V alloys at 1223K–1323K	9
Thermodynamic properties of calcium antimonates from experiments and first principles	9
Thermodynamic assessment of RuO4 oxide	9
Thermodynamic assessment of the Co–Cr–Ni, Co–Cr–W and Co–Ni–W	9
Experimental phase equilibria of the Mg–Sn–Ce ternary system at 800 K	9
Phase relationship in Gd2O3-Nd2O3-ZrO2 system at 1673 K and 1873 K	9
Experimental investigation and thermodynamic optimization of the Al–Ni–Sc ternary system	9
Interdiffusion behaviors and mechanical properties of Zn–Cr system	8
A computational study on the mixing and reduction of slags from ferrochrome and stainless steel production	8
Thermodynamic modeling of the Al–Co–W, Al–Ni–Ta and Co–Ni–W ternary systems	8
Interdiffusion and atomic mobilities in bcc V–X (X = Mn, Sn and Ni) alloys: Measurement and modeling	8
Editorial Board	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 diagrams with the driving force and extent of reaction as axis variables	8
Experimental investigation and modeling of vapor-liquid equilibria for Bi–Zn and Bi–Sn–Zn systems at 10 Pa	7
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	7
Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel	7
The origins, growth and current industrial impact of Calphad	7
Challenges in determining individual chemical potentials of system elements by Gibbs energy minimization	7
Thermodynamic assessment of the Ga–Gd, Ga–Nb and Gd–Nb binary phase diagrams towards the Ga–Gd–Nb system	7
CALPHAD modeling of κ- carbide dual ordering in Fe-	7
Thermodynamic evaluation and optimization of the As–Co, As–Fe and As–Fe–S systems	7
Thermodynamic database for multi-principal element alloys within the system Al–Co–Cr–Fe–Mn–Ni–C	7
Phase diagram of Pb–Se–Te system I: Experimental study	7
Corrigendum to “Experimental study and thermochemical assessment of the reciprocal system Li+, K+//Cl-, CO32-” [Calphad 83 (2023) 102603]	7
Phase equilibria of the Mg–Sn-Nd ternary system at 400 °C	7
Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 at 1673K	7
Phase equilibria of FeOx-SiO2-Al2O3 slag system at 1200 °C and pO2 of 10−8.6 atm	7
Thermodynamic description and electrical conductivity of the Ge-In-Zn system: Experiments and modeling	7
Alloy composition and process design based on thermodynamic and kinetic simulation: The case of medium Mn steel	7
Phase diagrams of Bi–Sb–Se–Te system	6
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling	6
Computational-thermodynamics-based martensite-start temperature models	6
Critical reassessment of the H–Nb system and experimental investigation and thermodynamic modeling of the H–Nb–Zr system	6
Thermodynamic assessment of the Fe–Ni–Rh–Ti system	6
Predicting kinetic interface condition for austenite to ferrite transformation by multi-component continuous growth model	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
Phase relationship in V2O3-rich region of the V2O3–CaO system between 1573–1773 K at PO2 = 10−10 and 10−11 atm	6

Thermodynamic coupling in the computation of dendrite growth kinetics for multicomponent alloys	6
Diffusion assessments for the Al–Cu–Ni system by diffusion triple experiment and two-dimensional diffusion simulation	6
Effects of Al2O3 and “Cr2O3” on phase equilibria of the system “FeO”−MgO−SiO2 at iron saturation	6
Melting temperature prediction by thermoelastic instability: An ab initio modelling, for periclase (MgO)	6
Thermodynamic assessment of the As-X (X=Si, Ge, Sn) binary systems	6
Mobilities of Ti and Fe in disordered TiFe-BCC assessed from new experimental data	6
Phase equilibria at 500 °C of the Mg-Nd-Zn system in the region of 0–50 at%Nd	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
User-friendly and robust Calphad optimizations using Calphad Optimizer in FactSage	6
Genomic materials design: CALculation of PHAse Dynamics	6
First principles calculation of composition dependence tracer and interdiffusion with phase change in γ/γ′ superalloy: A case study of Ir/Ir3Nb	6
The phase diagram of the MnTe–SnTe–Sb2Te3 ternary system and synthesis of the iso- and aliovalent cation-substituted solid solutions	6
Metallurgical performance of Ca3TiFe2O8	6
Experimental investigation and thermodynamic optimization of the Ni–Ta–Ti system	6
On models to describe the volume in the context of establishing high-pressure Gibbs energy databases	5
Trapping mechanism of metastable β-Ga disclosed by its lattice stability optimization and nucleation behavior exploration	5
Thermodynamic re-assessment of the Al-Li-Zn 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
Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system	5
Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study	5
First-principles-based statistical thermodynamic study of atomic interactions and phase stability in Ni-rich Ni-W alloys	5
Experimental investigation and thermodynamic optimization of the Sc-Sb binary system	5
Interest of the regular 2-state model for the description of unary liquids: Presentation of the formalism	5
Thermodynamic properties of sodium hexatitanate (Na2Ti6O13) at high temperature (298.15–1573 K)	5
Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers	5
Editorial Board	5
A promising fuel for fast neutron spectrum Molten Salt Reactor: NaCl-ThCl	5
Diffusion coefficients and atomic mobilities in fcc Ag–Ge and Cu–Ge alloys: Experiment and modeling	5
Phase equilibria and microstructure development in Mg-rich Mg-Gd-Sr alloys: Experiments and CALPHAD assessment	5
Study on the evolution of phase relations in the Ti–Al–Nb/Cr systems at 0–50 at.% Al region	5
Thermodynamic reassessment of Sn–Zr system assisted by DFT phonon calculations	5
Size- and shape-dependent phase diagram of Ga-Sb nanoparticles	5
Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys	5
High-throughput determination of interdiffusivity in fcc Cu-Al-Sn and Cu-Ni-Al-Sn alloys	5
A novel photoluminescence theory and design rule based on solution entropy for rare earth ion doped alkaline metal silicates	5
Thermodynamic assessments of the U–Nb–Mo and U–Nb–Cr ternary systems	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
Experimental investigation and thermodynamic description of Mg–Sc–Zn ternary system	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
“2 1/2th<	5
CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems	5
Assessment of the precipitation kinetics of Al3Sc and Al3Li in binary alloys using an improved cluster dynamics model	5
Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI	5
Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation	5