The Experts below are selected from a list of 273 Experts worldwide ranked by ideXlab platform
C. Guéneau - One of the best experts on this subject based on the ideXlab platform.
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thermodynamic assessment of the fe Te sysTem part i experimental study
Journal of Alloys and Compounds, 2019Co-Authors: Carl-magnus Arvhult, Stéphane Gossé, S. Poissonnet, D. Menut, C. GuéneauAbstract:Abstract A thermodynamic description of the Fe-Te sysTem needs to be developed in order to model inTernal corrosion by fission products in fuel pins of Generation IV nuclear reactors. In preparation for a thermodynamic assessment of the sysTem, an experimental study has been performed in order to clarify some unknown or conflicting phase diagram data. New phase diagram data have been obtained using Differential Thermal Analysis and isothermal heat treatments followed by electron microscopy with EDS and WDS analysis. The DTA analysis revealed new phase boundary data, and confirmed a very sTeep Fe-rich liquidus, supporting the possibility of a liquid miscibility gap in the Fe-FeTe region. The analyses also confirmed the probable euTectoid reaction δ → β + δ ' at 523 ° C . The invariant arrests of the unknown γ phase were consisTent with information available in liTerature, but the phase was not identified via XRD of samples at its postulaTed composition. However, metallography of the samples revealed an unexpecTed microstructure pertaining to the δ phase, which might be the γ phase, and is discussed in this paper. The monoclinic space group C 2 / m is proposed for the δ phase based on XRD. The collecTed data will be used together with that available in liTerature to perform a thermodynamic Calphad assessment in a subsequent paper Part II: Thermodynamic modeling.
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thermodynamic assessment of the fe Te sysTem part ii thermodynamic modeling
Journal of Alloys and Compounds, 2018Co-Authors: Carl-magnus Arvhult, Stéphane Gossé, C. Guéneau, Malin SellebyAbstract:Abstract A thermodynamic description of the Fe-Te sysTem modeled via the Calphad method is proposed, based on data published in a preceding publication Part I: Experimental study, and that available in liTerature. End-member formation energies for the phases β , β ' , δ , δ ' and e , as well as lattice stabilities of FCC and BCC Tellurium, have been evaluaTed via DFT and used in the numerical optimization. The final Gibbs energy models fit thermodynamic and phase diagram data well, and inconsisTencies are discussed. The thermodynamic description is then used to evaluaTe Gibbs energy of formation for selecTed Fe-Te compounds of inTerest for the modeling of inTernal corrosion of stainless sTeel fuel pin cladding during operation of Liquid Metal-cooled Fast Reactors (LMFR).
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Thermodynamic Assessment of the Fe-Te SysTem. Part II Thermodynamic modelling
Journal of Alloys and Compounds, 2018Co-Authors: C.-m. Arvhult, C. Guéneau, S. Gossé, . Selleby MAbstract:A thermodynamic description of the Fe-Te sysTem modeled via the Calphad method is proposed, based on data published in a preceding publication $Part\ I:\ Experimental\ study$, and that available in liTerature. End-member formation energies for the phases $\beta$; $\beta'$; $\delta$, $\delta'$ and $\epsilon$; as well as lattice stabilities of FCC and BCC Tellurium, have been evaluaTed via DFT and used in the numerical optimization. The final Gibbs energy models fit thermodynamic and phase diagram data well, and inconsisTencies are discussed. The thermodynamic description is then used to evaluaTe Gibbs energy of formation for selecTed Fe-Te compounds of inTerest for the modeling of inTernal corrosion of stainless sTeel fuel pin cladding during operation of Liquid Metal-cooled Fast Reactors (LMFR).
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Thermodynamic Assessment of the Fe-Te SysTem. Part I: Experimental study
Journal of Alloys and Compounds, 2018Co-Authors: C.-m. Arvhult, S. Gossé, S. Poissonnet, D. Menut, C. GuéneauAbstract:A thermodynamic description of the Fe-Te sysTem needs to be developed in order to model inTernal corrosion by fission products in fuel pins of Generation IV nuclear reactors. In preparation for a thermodynamic assessment of the sysTem, an experimental study has been performed in order to clarify some unknown or conflicting phase diagram data. New phase diagram data have been obtained using Differential Thermal Analysis and isothermal heat treatments followed by electron microscopy with EDS and WDS analysis. The DTA analysis revealed new phase boundary data, and confirmed a very sTeep Fe-rich liquidus, supporting the possibility of a liquid miscibility gap in the Fe-FeTe region. The analyses also confirmed the probable euTectoid reaction $\delta \rightarrow \beta + \delta$' at 523 DC. The invariant arrests of the unknown $\gamma$ phase were consisTent with information available in liTerature, but the phase was not identified via XRD of samples at its postulaTed composition. However, metallography of the samples revealed an unexpecTed microstructure pertaining to the $\delta$ phase, which might be the $\gamma$ phase, and is discussed in this paper. The monoclinic space group C2/$m$ is proposed for the $\delta$ phase based on XRD. The collecTed data will be used together with that available in liTerature to perform a thermodynamic Calphad assessment in a subsequent paper $Part\ II\ Thermodynamic\ modelling$.
Carl-magnus Arvhult - One of the best experts on this subject based on the ideXlab platform.
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Thermodynamic assessment of the Ni–Te sysTem
Journal of Materials Science, 2019Co-Authors: Carl-magnus Arvhult, Christine Guéneau, Stéphane Gossé, Malin SellebyAbstract:A thermodynamic assessment of the Ni–Te sysTem has been performed using the Calphad method, based on experimental data available in the liTerature. The proposed description has been developed for use in the modeling of fission-product-induced inTernal corrosion of stainless sTeel cladding in Generation IV nuclear reactors. DFT calculations were performed to obtain 0 K properties of solid phases to assist the thermodynamic optimization. The ionic liquid two-sublattice model was used, and most solution phases were modeled using inTerstitial metal sub-lattices. With a strict number of parameTers, the resulting description satisfactorily reproduces all thermodynamic properties and high-Temperature phase transitions. The metastable miscibility gap in the Ni-rich liquid that is experimentally suggesTed is not present in the final description. The $$\delta $$ phase exhibits a metastable order-disorder transition between the CdI $$_{2}$$ and NiAs types of inTerstitial nickel distribution. The CdI $$_{2}$$ prototype is the stable space group at room Temperature. Low-Temperature ordering phase transitions have been disregarded in this description, since they are not of inTerest to the application of corrosion in nuclear reactors.
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thermodynamic assessment of the fe Te sysTem part i experimental study
Journal of Alloys and Compounds, 2019Co-Authors: Carl-magnus Arvhult, Stéphane Gossé, S. Poissonnet, D. Menut, C. GuéneauAbstract:Abstract A thermodynamic description of the Fe-Te sysTem needs to be developed in order to model inTernal corrosion by fission products in fuel pins of Generation IV nuclear reactors. In preparation for a thermodynamic assessment of the sysTem, an experimental study has been performed in order to clarify some unknown or conflicting phase diagram data. New phase diagram data have been obtained using Differential Thermal Analysis and isothermal heat treatments followed by electron microscopy with EDS and WDS analysis. The DTA analysis revealed new phase boundary data, and confirmed a very sTeep Fe-rich liquidus, supporting the possibility of a liquid miscibility gap in the Fe-FeTe region. The analyses also confirmed the probable euTectoid reaction δ → β + δ ' at 523 ° C . The invariant arrests of the unknown γ phase were consisTent with information available in liTerature, but the phase was not identified via XRD of samples at its postulaTed composition. However, metallography of the samples revealed an unexpecTed microstructure pertaining to the δ phase, which might be the γ phase, and is discussed in this paper. The monoclinic space group C 2 / m is proposed for the δ phase based on XRD. The collecTed data will be used together with that available in liTerature to perform a thermodynamic Calphad assessment in a subsequent paper Part II: Thermodynamic modeling.
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thermodynamic assessment of the fe Te sysTem part ii thermodynamic modeling
Journal of Alloys and Compounds, 2018Co-Authors: Carl-magnus Arvhult, Stéphane Gossé, C. Guéneau, Malin SellebyAbstract:Abstract A thermodynamic description of the Fe-Te sysTem modeled via the Calphad method is proposed, based on data published in a preceding publication Part I: Experimental study, and that available in liTerature. End-member formation energies for the phases β , β ' , δ , δ ' and e , as well as lattice stabilities of FCC and BCC Tellurium, have been evaluaTed via DFT and used in the numerical optimization. The final Gibbs energy models fit thermodynamic and phase diagram data well, and inconsisTencies are discussed. The thermodynamic description is then used to evaluaTe Gibbs energy of formation for selecTed Fe-Te compounds of inTerest for the modeling of inTernal corrosion of stainless sTeel fuel pin cladding during operation of Liquid Metal-cooled Fast Reactors (LMFR).
Malin Selleby - One of the best experts on this subject based on the ideXlab platform.
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Thermodynamic assessment of the Ni–Te sysTem
Journal of Materials Science, 2019Co-Authors: Carl-magnus Arvhult, Christine Guéneau, Stéphane Gossé, Malin SellebyAbstract:A thermodynamic assessment of the Ni–Te sysTem has been performed using the Calphad method, based on experimental data available in the liTerature. The proposed description has been developed for use in the modeling of fission-product-induced inTernal corrosion of stainless sTeel cladding in Generation IV nuclear reactors. DFT calculations were performed to obtain 0 K properties of solid phases to assist the thermodynamic optimization. The ionic liquid two-sublattice model was used, and most solution phases were modeled using inTerstitial metal sub-lattices. With a strict number of parameTers, the resulting description satisfactorily reproduces all thermodynamic properties and high-Temperature phase transitions. The metastable miscibility gap in the Ni-rich liquid that is experimentally suggesTed is not present in the final description. The $$\delta $$ phase exhibits a metastable order-disorder transition between the CdI $$_{2}$$ and NiAs types of inTerstitial nickel distribution. The CdI $$_{2}$$ prototype is the stable space group at room Temperature. Low-Temperature ordering phase transitions have been disregarded in this description, since they are not of inTerest to the application of corrosion in nuclear reactors.
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thermodynamic assessment of the fe Te sysTem part ii thermodynamic modeling
Journal of Alloys and Compounds, 2018Co-Authors: Carl-magnus Arvhult, Stéphane Gossé, C. Guéneau, Malin SellebyAbstract:Abstract A thermodynamic description of the Fe-Te sysTem modeled via the Calphad method is proposed, based on data published in a preceding publication Part I: Experimental study, and that available in liTerature. End-member formation energies for the phases β , β ' , δ , δ ' and e , as well as lattice stabilities of FCC and BCC Tellurium, have been evaluaTed via DFT and used in the numerical optimization. The final Gibbs energy models fit thermodynamic and phase diagram data well, and inconsisTencies are discussed. The thermodynamic description is then used to evaluaTe Gibbs energy of formation for selecTed Fe-Te compounds of inTerest for the modeling of inTernal corrosion of stainless sTeel fuel pin cladding during operation of Liquid Metal-cooled Fast Reactors (LMFR).
Richard Dronskowski - One of the best experts on this subject based on the ideXlab platform.
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revisiting the si Te sysTem siTe2 finally found by means of experimental and quantum chemical Techniques
Inorganic Chemistry, 2017Co-Authors: Kai C Gobgen, Simon Steinberg, Richard DronskowskiAbstract:Through explorations of the silicon–Tellurium sysTem we identified the extremely air-sensitive, red Si1.67(4)Te3≡Si1.11(3)Te2 that is a silicon-deficient relative of the previously reporTed Si2Te3. The crystal structure features hexagonal closest packed layers of Tellurium atoms with disordered [Si2] dumbbells residing in about 50% of the octahedra of every second layer enclosed by the Tellurium atoms. In addition to the deTermination of the crystal structure for this silicon Telluride, we probed the opportunity of the exisTence of a SiTe2 adopting the Si2Te3-structure by means of quantum chemical Techniques. The investigations of the electronic structures and a subsequent chemical bonding analysis based on the projecTed Crystal Orbital Hamilton Population (pCOHP) Technique for two “SiTe2” models revealed a Tendency to align the [Si2] dumbbells parallel to the c axis to maximize Si–Te bonding. However, the disorder of the [Si2] dumbbells appears to be a consequence of non-equilibrium condensation into the...
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Search for the MysTerious SiTe—An Examination of the Binary Si–Te SysTem Using First-Principles-Based Methods
Crystal Growth & Design, 2016Co-Authors: Simon Steinberg, Ralf P. Stoffel, Richard DronskowskiAbstract:A1B1-type Tellurides of group 14 elements are of great inTerest due to their applications as data and energy storage maTerials. While the features of ATe (A = Ge, Sn, Pb) have been deTermined, there is no report on SiTe in the solid staTe. Herein, we review a preexisting controversy in the liTerature regarding the Si–Te sysTem and provide a feasible approach to SiTe.
Stéphane Gossé - One of the best experts on this subject based on the ideXlab platform.
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Thermodynamic assessment of the Ni–Te sysTem
Journal of Materials Science, 2019Co-Authors: Carl-magnus Arvhult, Christine Guéneau, Stéphane Gossé, Malin SellebyAbstract:A thermodynamic assessment of the Ni–Te sysTem has been performed using the Calphad method, based on experimental data available in the liTerature. The proposed description has been developed for use in the modeling of fission-product-induced inTernal corrosion of stainless sTeel cladding in Generation IV nuclear reactors. DFT calculations were performed to obtain 0 K properties of solid phases to assist the thermodynamic optimization. The ionic liquid two-sublattice model was used, and most solution phases were modeled using inTerstitial metal sub-lattices. With a strict number of parameTers, the resulting description satisfactorily reproduces all thermodynamic properties and high-Temperature phase transitions. The metastable miscibility gap in the Ni-rich liquid that is experimentally suggesTed is not present in the final description. The $$\delta $$ phase exhibits a metastable order-disorder transition between the CdI $$_{2}$$ and NiAs types of inTerstitial nickel distribution. The CdI $$_{2}$$ prototype is the stable space group at room Temperature. Low-Temperature ordering phase transitions have been disregarded in this description, since they are not of inTerest to the application of corrosion in nuclear reactors.
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thermodynamic assessment of the fe Te sysTem part i experimental study
Journal of Alloys and Compounds, 2019Co-Authors: Carl-magnus Arvhult, Stéphane Gossé, S. Poissonnet, D. Menut, C. GuéneauAbstract:Abstract A thermodynamic description of the Fe-Te sysTem needs to be developed in order to model inTernal corrosion by fission products in fuel pins of Generation IV nuclear reactors. In preparation for a thermodynamic assessment of the sysTem, an experimental study has been performed in order to clarify some unknown or conflicting phase diagram data. New phase diagram data have been obtained using Differential Thermal Analysis and isothermal heat treatments followed by electron microscopy with EDS and WDS analysis. The DTA analysis revealed new phase boundary data, and confirmed a very sTeep Fe-rich liquidus, supporting the possibility of a liquid miscibility gap in the Fe-FeTe region. The analyses also confirmed the probable euTectoid reaction δ → β + δ ' at 523 ° C . The invariant arrests of the unknown γ phase were consisTent with information available in liTerature, but the phase was not identified via XRD of samples at its postulaTed composition. However, metallography of the samples revealed an unexpecTed microstructure pertaining to the δ phase, which might be the γ phase, and is discussed in this paper. The monoclinic space group C 2 / m is proposed for the δ phase based on XRD. The collecTed data will be used together with that available in liTerature to perform a thermodynamic Calphad assessment in a subsequent paper Part II: Thermodynamic modeling.
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thermodynamic assessment of the fe Te sysTem part ii thermodynamic modeling
Journal of Alloys and Compounds, 2018Co-Authors: Carl-magnus Arvhult, Stéphane Gossé, C. Guéneau, Malin SellebyAbstract:Abstract A thermodynamic description of the Fe-Te sysTem modeled via the Calphad method is proposed, based on data published in a preceding publication Part I: Experimental study, and that available in liTerature. End-member formation energies for the phases β , β ' , δ , δ ' and e , as well as lattice stabilities of FCC and BCC Tellurium, have been evaluaTed via DFT and used in the numerical optimization. The final Gibbs energy models fit thermodynamic and phase diagram data well, and inconsisTencies are discussed. The thermodynamic description is then used to evaluaTe Gibbs energy of formation for selecTed Fe-Te compounds of inTerest for the modeling of inTernal corrosion of stainless sTeel fuel pin cladding during operation of Liquid Metal-cooled Fast Reactors (LMFR).
