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 2021-06-01 to 2025-06-01.)

Article	Citations
Thermodynamic study of binary phase diagram iron-selenium	32
Study on the isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase	26
Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system	24
Experimental investigation and thermodynamic modeling of the Mg–Cu–Ca ternary system	23
Correlation governs the impurity (Ti, Zr, Hf) diffusion in face−centered cubic iridium through first−principles calculation	19
Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system	17
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	15
Thermodynamic assessment of the Ga–Lu system by the combination of ab-initio calculations and the CALPHAD approach	15
Binary Ti–Fe system. Part I: Experimental investigation at high pressure	15
Investigation of the thermal stability of U – 9 wt. % Nb – 3 wt. % Zr alloys using drop calorimetry	15
Reassessment of mobility parameters for Cantor High Entropy Alloys through an automated procedure	14
Rheological properties of Al2O3–CaO–SiO2 slags	14
Thermodynamic assessment of La–Fe–Si systems	14
Experimental investigation and thermodynamic modeling of the Mo–Co–B ternary system	13
HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys	13
High-throughput measurements of interdiffusivities in fcc Co–Ni–Ta alloys at 1373K and 1473K	13
Experimental investigation of phase equilibria in the Al–Ag–Si system	13
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
Diffusivities and atomic mobilities in bcc Ti–Mo–Ta alloys	12
Experimental investigation of the Ni-V-W ternary phase diagrams	11
Geometric acceleration of complex chemical equilibrium calculations — Algorithm and application to two- and three-component systems	11
Experimental investigations on the quinary interdiffusivities in diffusion couples of NiAlCoCr alloy/CoCrFeNi high-entropy alloys	11
DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations	11

Thermodynamic modeling of the Te-X (X = Zr, Ce, Eu) systems	11
Thermodynamic modeling of multicomponent MX phases (M= Nb,Ti,V; X=C,N) in steel	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
A computational experiment on deducing phase diagrams from spatial thermodynamic data using machine learning techniques	11
Thermodynamic assessment of the Co–Cr–Ni, Co–Cr–W and Co–Ni–W	10
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
Thermodynamic properties of calcium antimonates from experiments and first principles	10
Experimental investigation and thermodynamic optimization of the Al–Ni–Sc ternary system	10
Interdiffusion in BCC_B2 Ni–Ti–V alloys at 1223K–1323K	10
Experimental diffusion research and assessment of diffusional mobility in HCP Mg–Al-Ga ternary alloys	10
Experimental phase equilibria of the Mg–Sn–Ce ternary system at 800 K	10
Thermodynamic evaluation and optimization of (LiF + ReF3) (Re = La, Nd, Gd, Yb, Y, Lu) binary systems	10
Thermodynamic modelling of the Al–Co–Fe system	10
Experimental investigation and thermodynamic re-assessment of the Ti–Zn system and atomic mobility of its bcc phase	10
Phase relationship in Gd2O3-Nd2O3-ZrO2 system at 1673 K and 1873 K	10
Thermodynamic assessment of RuO4 oxide	10
Viscosity database for ternary Cu–Cr–X (X=Ni, Si, Zr) alloys based on CALPHAD-type modeling	9
Experimental investigation and modeling of vapor-liquid equilibria for Bi–Zn and Bi–Sn–Zn systems at 10 Pa	9
Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 at 1673K	9
A computational study on the mixing and reduction of slags from ferrochrome and stainless steel production	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
Editorial Board	9
Phase equilibria of the Mg–Sn-Nd ternary system at 400 °C	9
Thermodynamic evaluation and optimization of the As–Co, As–Fe and As–Fe–S systems	9
The origins, growth and current industrial impact of Calphad	8
Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel	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
Interdiffusion and atomic mobilities in bcc V–X (X = Mn, Sn and Ni) alloys: Measurement and modeling	8
Alloy composition and process design based on thermodynamic and kinetic simulation: The case of medium Mn steel	8
Thermodynamic modeling of the Al–Co–W, Al–Ni–Ta and Co–Ni–W ternary systems	8
Phase equilibria of FeOx-SiO2-Al2O3 slag system at 1200 °C and pO2 of 10−8.6 atm	8
New approach to the compound energy formalism (NACEF) Part II. Thermodynamic modelling of the Al–Nb system supported by first-principles calculations	8
Thermodynamic database for multi-principal element alloys within the system Al–Co–Cr–Fe–Mn–Ni–C	8
CALPHAD modeling of κ- carbide dual ordering in Fe-	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
Phase diagram of Pb–Se–Te system I: Experimental study	7
Predicting kinetic interface condition for austenite to ferrite transformation by multi-component continuous growth model	7
Melting temperature prediction by thermoelastic instability: An ab initio modelling, for periclase (MgO)	7
Challenges in determining individual chemical potentials of system elements by Gibbs energy minimization	7
Metallurgical performance of Ca3TiFe2O8	7
Critical reassessment of the H–Nb system and experimental investigation and thermodynamic modeling of the H–Nb–Zr system	7
Mobilities of Ti and Fe in disordered TiFe-BCC assessed from new experimental data	7
Effects of Al2O3 and “Cr2O3” on phase equilibria of the system “FeO”−MgO−SiO2 at iron saturation	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
Computational-thermodynamics-based martensite-start temperature models	7

Thermodynamic assessment of the As-X (X=Si, Ge, Sn) binary systems	7
Thermodynamic description and electrical conductivity of the Ge-In-Zn system: Experiments and modeling	7
The phase diagram of the MnTe–SnTe–Sb2Te3 ternary system and synthesis of the iso- and aliovalent cation-substituted solid solutions	7
First principles calculation of composition dependence tracer and interdiffusion with phase change in γ/γ′ superalloy: A case study of Ir/Ir3Nb	7
Experimental determination and thermodynamic assessment of the Dy-Fe-B system	7
Genomic materials design: CALculation of PHAse Dynamics	7
Experimental investigation and thermodynamic optimization of the Ni–Ta–Ti system	7
Thermodynamic reassessment of Sn–Zr system assisted by DFT phonon calculations	6
Assessment of the precipitation kinetics of Al3Sc and Al3Li in binary alloys using an improved cluster dynamics model	6
Size- and shape-dependent phase diagram of Ga-Sb nanoparticles	6
Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments and modeling	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
Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys	6
Diffusion assessments for the Al–Cu–Ni system by diffusion triple experiment and two-dimensional diffusion simulation	6
Phase diagrams of Bi–Sb–Se–Te system	6
Thermodynamic properties of sodium hexatitanate (Na2Ti6O13) at high temperature (298.15–1573 K)	6
Interest of the regular 2-state model for the description of unary liquids: Presentation of the formalism	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 description of Mg–Zn–Sb system supported by experimental work and extrapolation to the Mg–Zn–Al–Sb quaternary system	6
Phase equilibria in the FeO–Fe2O3–SiO2 system: Experimental measurement and thermodynamic modeling	6
Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation	6
Experimental investigation and thermodynamic optimization of the Sc-Sb binary system	6
“2 1/2th<	6
Application of polyhedron model to predict heat capacity of mixed oxides	6
User-friendly and robust Calphad optimizations using Calphad Optimizer in FactSage	6
First-principles-based statistical thermodynamic study of atomic interactions and phase stability in Ni-rich Ni-W alloys	6
Phase diagram evaluation and experimental characterization of the Al-Bi-Ge ternary system	6
Thermodynamic coupling in the computation of dendrite growth kinetics for multicomponent alloys	6
High-throughput determination of interdiffusivity in fcc Cu-Al-Sn and Cu-Ni-Al-Sn alloys	5
Calphad-Type Description of Sugar alcohols potential candidate as phase change material	5
Thermodynamic assessments of the U–Nb–Mo and U–Nb–Cr ternary systems	5
Thermodynamic assessment of the Cr–Mo–Si ternary system	5
Analytically differentiable metrics for phase stability	5
On models to describe the volume in the context of establishing high-pressure Gibbs energy databases	5
Editorial Board	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
Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers	5
Addition of V2O5 and V2O3 to the CaO–FeO–Fe2O3–MgO–SiO2 database for vanadium distribution and viscosity calculations	5
Study on the evolution of phase relations in the Ti–Al–Nb/Cr systems at 0–50 at.% Al region	5
Thermodynamic re-assessment of the Al-Li-Zn system	5
Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems	5
Trapping mechanism of metastable β-Ga disclosed by its lattice stability optimization and nucleation behavior exploration	5
Gaseous phase above Ru–O system: A thermodynamic data assessment	5
Experimental investigation, thermodynamic modeling and solidified microstructure of the Cu–Ti–Nb ternary system	5
Diffusion coefficients and atomic mobilities in fcc Ag–Ge and Cu–Ge alloys: Experiment and modeling	5
A promising fuel for fast neutron spectrum Molten Salt Reactor: NaCl-ThCl	5
CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems	5
A novel photoluminescence theory and design rule based on solution entropy for rare earth ion doped alkaline metal silicates	5
Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study	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
High throughput determination of diffusion coefficients and hardness using diffusion couple technique of γ-phase Fe-Ni-Cu alloys at 1000 °C	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
Experimental investigation and thermodynamic calculation of the Al-Cr-Pd ternary system	5
Experimental investigation and thermodynamic description of Mg–Sc–Zn ternary 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
Phase equilibria and microstructure development in Mg-rich Mg-Gd-Sr alloys: Experiments and CALPHAD assessment	5