Revised thermodynamic description of the Fe-Cr system based on an improved sublattice model of the σ phase

Jacob, Aurélie; Povoden-Karadeniz, Erwin; Kozeschnik, Ernst

doi:10.1016/j.calphad.2017.10.002

Cited by 62 publications

(35 citation statements)

References 48 publications

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“…However, this modelling has been done without DFT calculations and the optimized ground-state of the system shows important disagreements with recent calculations available in the literature [13][14][15][16][17][18][19] as well as with our own calculations. More recent modelling based on DFT calculations are available in the literature [18,20]. Nevertheless, the unary models used by Xiong et al [20] as well as the sublattice model of the σ phase adopted by Jacob et al [18] are different from those we already used and are not compatible with our database.…”

Section: Introductioncontrasting

confidence: 62%

“…The most commonly accepted is the one of Andersson and Sundman [11] with the description of the liquid phase corrected by Lee et al [12]. However, this modelling has been done without DFT calculations and the optimized ground-state of the system shows important disagreements with recent calculations available in the literature [13][14][15][16][17][18][19] as well as with our own calculations. More recent modelling based on DFT calculations are available in the literature [18,20].…”

Section: Introductionmentioning

confidence: 84%

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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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Section: Introductioncontrasting

confidence: 62%

Section: Introductionmentioning

confidence: 84%

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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“…The thermodynamics of sigma phase stability has recently been revisited by Jacob et al, who suggested a revised thermodynamic description of the Fe-Cr system based on an improved sublattice model. 12) The same group later continued to expand this concept to duplex stainless steels. 13) In a recent paper, Laplanche et al studied sigma precipitation in a high entropy CrMnFeCoNi alloy.…”

Section: Early Precipitation Stages Of Sigma Phase In Alloy 28 Studiementioning

confidence: 99%

Early Precipitation Stages of Sigma Phase in Alloy 28 Studied with Scanning Electron Microscopy and Atom Probe Tomography

et al. 2021

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This study deals with early stages of sigma phase growth in a high end austenitic stainless steel-Alloy 28 (EN 1.4563/UNS N08028). Its precipitation kinetics was followed by a series of heat treatments at 800°C for holding times up to 30 000 s. The samples were studied with high resolution scanning electron microscopy and atom probe tomography. Detailed image analysis of the micrographs made it possible to quantify the growth rate of the precipitates. It was shown that diffusion limited growth along grain boundaries was about 15 times faster than growth perpendicular to a grain face. By combining the image data with quantitative chemical analysis of the phase boundaries, it was possible to estimate diffusion coefficients in the lattice and in the grain boundaries; grain boundary diffusion coefficients were about 250 times those of the lattice.

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“…To verify the reliability of our program, the Fe-Cr binary alloy is chosen as the object system with Cr as the solute atom. Since the thermodynamic data of Fe-Cr has been being updated and developed, two versions of Fe-Cr TDB files, i.e., one copied from NIMS database (Byeong-Joo 1993) (named as TDB1), and one assessed newly in 2018 (Jacob et al, 2018) (named as TDB2), are included for the verification. Specifically, the liquid and disordered solid (BCC_A2) phases are selected under investigation.…”

Section: Verification In Fe-cr Binary Systemmentioning

confidence: 99%

Development of a Phase Field Tool Coupling With Thermodynamic Data for Microstructure Evolution Simulation of Alloys in Nuclear Reactors

Guo

Liu

et al. 2021

Front. Mater.

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We have developed a new phase field tool PHAFIS to automatically incorporate the thermodynamic data for both of WBM and KKS phase field simulations, which are widely used in the simulation of microstructure evolution of nuclear materials. Based on the generic C/C++ programming language, PHAFIS is capable of automatically parsing the standard TDB files, extracting the free energy and diffusion potential varying with the composition in an analytical way. Based on the two diffrerent TDB files of Fe-Cr binary system and the interpolated data, the phase morphologies during spinodal decomposition at 700 K and liquid-solid transition at high temperatures above 1800 K are reproduced and compared with each other by WBM and KKS model, respectively. Specifically, both of interface-controlled and diffusion-controlled phase transition mechanisms are successfully revealed for solidification through our KKS simulation, consistent with classic phase transition theories. It can be concluded that even slight differences in thermodynamic data will cause significant changes in the microstructure evolution. The integrity of our software tool will facilitate the coupling of phase field methods with thermodynamic data for other materials, paving a fundamental step for coupling more factors required in microstructure simulation.

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Revised thermodynamic description of the Fe-Cr system based on an improved sublattice model of the σ phase

Cited by 62 publications

References 48 publications

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.

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.

Early Precipitation Stages of Sigma Phase in Alloy 28 Studied with Scanning Electron Microscopy and Atom Probe Tomography

Development of a Phase Field Tool Coupling With Thermodynamic Data for Microstructure Evolution Simulation of Alloys in Nuclear Reactors

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