Liquidus projection and thermodynamic modeling of the Cr-Fe-Nb ternary system

Jacob, Aurélie; Schmetterer, Clemens; Khvan, A.; Kondratiev, A.; Ivanov, D. O.; Hallstedt, Bengt

doi:10.1016/j.calphad.2016.04.013

Cited by 21 publications

(13 citation statements)

References 40 publications

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“…Note that Kaloev et al [52] and Jacob et al [54,55] have not reported any ternary compounds in this system.…”

Section: Experimental Datamentioning

confidence: 69%

“…Nevertheless, their analysis show inconsistent results with each other as well as with the literature data. More recently, Jacob et al [54] determined few phase equilibria of the isothermal section at 973 K, few invariant reactions of the liquidus projection [55] and studied extensively the isothermal section at 1323 K and 1623 K as well as the isopleth sections at 25 at.% and 40 at.% Cr.…”

Section: Experimental Datamentioning

confidence: 99%

“…The only thermodynamic modelling of the Cr-Fe-Nb system available in the literature is the one of Jacob et al [55]. These authors have considered the thermodynamic modelling of the Cr-Fe system performed by Andersson and Sundman [11] with the modified liquid phase [12], the modelling of Khvan et al [56] for the Fe-Nb system and the one of Schmetterer et al [57] for the Cr-Nb system.…”

Section: Thermodynamic Data and Assessmentmentioning

confidence: 99%

“…The formation enthalpies of the ternary end-members of the C14 and C36 Laves phases were kept fixed to the calculated values. Note that the description of the liquid phase was taken from Jacob et al [55].…”

Section: Calphad Assessmentmentioning

confidence: 99%

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Experimental study, first-principles calculation and thermodynamic modelling of the Cr–Fe–Nb–Sn–Zr quinary system for application as cladding materials in nuclear reactors.

Lafaye

Toffolon-Masclet

Crivello

et al. 2021

Journal of Nuclear Materials

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This paper is dedicated to the Calphad modelling of the Cr-Fe-Nb-Sn-Zr quinary system. In previous papers, the thermodynamic modelling of the Cr-Nb-Sn-Zr quaternary system, the Fe-Sn-Zr and Fe-Nb-Zr ternary systems as well as the Fe-Nb binary system were carried out. Since no experimental data were available for the Cr-Fe-Sn and Fe-Nb-Sn ternary systems, new partial isothermal sections have been measured at 1073K and 973K, respectively. In addition to these experimental data, Density Functional Theory (DFT) calculations are performed in order to determine formation enthalpies of the stable and metastable ordered compounds. At last, the Special Quasirandom Structures (SQS) method is used together with DFT calculations in order to calculate the mixing enthalpy of the A2 (bcc) binary solid solution. Finally, these experimental and calculated data are jointly used with those from the literature as input data for the Calphad modelling of the Cr-Fe binary system as well as the Cr-Fe-Nb, Cr-Fe-Sn, Cr-Fe-Zr and Fe-Nb-Sn ternary systems. The ternary 2 systems are then combined into a quinary database for which application examples are provided.

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“…Note that Kaloev et al [52] and Jacob et al [54,55] have not reported any ternary compounds in this system.…”

Section: Experimental Datamentioning

confidence: 69%

Section: Experimental Datamentioning

confidence: 99%

Section: Thermodynamic Data and Assessmentmentioning

confidence: 99%

Section: Calphad Assessmentmentioning

confidence: 99%

See 2 more Smart Citations

Experimental study, first-principles calculation and thermodynamic modelling of the Cr–Fe–Nb–Sn–Zr quinary system for application as cladding materials in nuclear reactors.

Lafaye

Toffolon-Masclet

Crivello

et al. 2021

Journal of Nuclear Materials

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“…* Members of the scientific group have extensive experience in the field of thermodynamic modeling by Calphad methods both for individual substances and in dual and multicomponent systems, as well as in the field of experimental determination of phase rotations and thermodynamic properties, which is reflected in the relevant publications [16][17][18][19][20].…”

Section: Review Of Previous Research Developed By Authors and Their Rmentioning

confidence: 99%

Quantum methods in the development of new materials

Сон¹,

Abrikosov²,

Khvan³

et al. 2019

phst

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The analysis of quantum methods for supercomputer simulations "ab initio", quantum Monte-Carlo (QMC), Density Functional Theory (DFT) and semiempirical approaches like Tomas-Fermi at finite temperatures (TFFT) for gas, plasma and solid phases equilibrium thermodynamics and transport properties are presented. Thermodynamic potentials, entropy, specific enthalpy and their derivatives, specific heat capacity, velocity of sound, shock wave entropy behavior, diffusion, thermal and electrical conductivity, dielectric functions of the new materials for Atomic Energy Industry are analysed. The results are presented in the developed Data Base of Atomic Materials. Equation of state for aluminium melting, temperature dependence of Al thermal conductivity, the thermal pressure of the electrons for tungsten and Al dielectric function are obtained on the basis of experiment and simulation and compared with other works. Al shock adiabats, Al temperature-density and Al sound velocity are analysed by using QMD and MPTEOS simulations. Porous W pressure-mass velocity is investigated using experiments and simulations by QMD.

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