Search results for: Jean-Claude Tédenac

Items from 1 to 20 out of 60 results

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Enthalpies of formation of rare-earth borides from first principles. Comparison with experimental values

Catherine Colinet, Jean-Claude Tedenac

Calphad > 2018 > 62 > C > 49-60

Calculations based on the density functional theory have achieved considerable reliability for the prediction of the properties of materials. In the present work, we have obtained enthalpies of formation of binary intermetallic compounds of boron with the rare-earth elements. These values have been calculated using the Vienna ab-initio simulation package in the generalized gradient approximation....

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Thermodynamic description of the Cr-Mn-Si system

Alexandre Berche, Jean-Claude Tédenac, Philippe Jund

Calphad > 2016 > 55 > P2 > 181-188

First-principles (Density Functional Theory and SQS) calculations and the Calphad method are combined to obtain a thermodynamic description of the Cr-Mn-Si system. Especially the mixing enthalpies and the magnetic moments in solid solutions with substitutions of Cr by Mn are calculated at 0K using the DFT for different structures. Such data are then used together with the available literature data...

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Enthalpies of formation of TM–X compounds (X=Al, Ga, Si, Ge, Sn). Comparison of ab-initio values and experimental data

Catherine Colinet, Jean-Claude Tedenac

Calphad > 2016 > 54 > C > 16-34

Nowadays first-principles calculations have achieved considerable reliability for the prediction of the properties of materials. These calculations are based on the density functional theory. In the present work, we have obtained a large number of enthalpies of formation of binary intermetallic compounds of transition metals with the elements Al, Ga, Si, Ge or Sn. The ab-initio values have been calculated...

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Structural stability of ternary D8m–Ti5Sb2X (X=Al, Ga, In, Si, Ge, Sn) compounds

Catherine Colinet, Jean-Claude Tedenac

Calphad > 2015 > 49 > C > 8-18

The crystal and electronic structures of Ti₅Sb₂X (X=Al, Ga, In, Si, Ge, Sn) ternary compounds in the Nb₅Sn₂Si-type structure (ternary-D8_m) have been investigated by means of first principles calculations. The calculated structural parameters are in good agreement with the experimental data. The total electronic densities of states as well as the Bader charges of the atoms have been computed. Both...

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Thermodynamic study of the Ge–Mn–Si system

Alexandre Berche, Elodie Théron-Ruiz, Jean-Claude Tédenac, Philippe Jund

Journal of Alloys and Compounds > 2015 > 632 > C > 10-16

Among the potential materials for thermoelectric applications, higher manganese silicides (HMS) MnSi_x (with x around 1.75) exhibit interesting figures-of-merit at intermediate temperatures (573–873K). Moreover it appears that the figure-of-merit can be improved by germanium doping. The optimization of the elaboration of such alloys needs the knowledge of the ternary Ge–Mn–Si system.The solid–solid...

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Ab-initio study of the stability of the D8m-Nb5Sn2Ga and D8m-Ta5SnGa2 compounds

Catherine Colinet, Jean-Claude Tedenac

Journal of Alloys and Compounds > 2015 > 625 > C > 57-63

First principles calculations have been performed in the T–Sn–Ga (T=V, Nb, Ta) systems along the section x_T=0.625. The enthalpies of formation of the binary and ternary D8_m, D8₁, and D8₈ structures have been calculated. In the V–Sn–Ga system, no ternary structure is stable in the section. In the Nb–Sn–Ga system, the ternary compound D8_m-Nb₅Sn₂Ga is stable. In the Ta–Sn–Ga system, a combination of...

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Phase equilibria in the YbTe–Sb2Te3–Te system

Ziya S. Aliev, Gulnara I. Ibadova, Jean-Claude Tedenac, Mahammad B. Babanly

Journal of Alloys and Compounds > 2015 > 618 > C > 167-171

The phase equilibria in the YbTe–Sb₂Te₃–Te system were investigated by means of differential thermal analysis (DTA), X-ray diffraction (XRD) and scanning electron microscope with energy dispersive analysis (SEM-EDS) techniques. Two isopleth sections and liquidus surface projection were constructed. The primary crystallization fields of phases, the character and temperatures of the invariant and monovariant...

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Stability of the D8m-Ti5Sn2Ga compound. Experimental determinations and first principle calculations

Iuliia Fartushna, Marina Bulanova, Catherine Colinet, Jean-Claude Tedenac

The Journal of Chemical Thermodynamics > 2014 > 78 > Complete > 269-277

In this paper we discuss the formation of the ternary compound Ti ₅ Sn ₂ Ga (τ) with the D8 _m structure. Phase equilibria with participation of the τ-phase were studied experimentally, and partial solidus projection and isothermal section at 1300°C were plotted. At the solidus temperatures the ternary compound is in equilibria with two continuous solid solutions: (1) between...

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Study of the YbTe–SnTe–Sb2Te3 quasi-ternary system

Ziya S. Aliev, Gulnara I. Ibadova, Jean-Claude Tedenac, Mahammad B. Babanly

Journal of Alloys and Compounds > 2014 > 602 > Complete > 248-254

The phase equilibria in the YbTe–SnTe–Sb ₂ Te ₃ system were investigated by using differential thermal analysis (DTA), X-ray diffraction (XRD) and scanning electron microscopy (SEM-EDS) techniques. Isothermal sections of the phase diagram at 300, 700, 900 and 1000K, the liquidus surface projection as well as some isopleth sections were experimentally constructed. The primary crystallization...

article

First principles calculations of the stability of the T2 and D88 phases in the V–Si–B system

Catherine Colinet, Jean-Claude Tedenac

Intermetallics > 2014 > 50 > Complete > 108-116

The crystal and electronic structures of D8 _l -V ₅ SiB ₂ and D8 ₈ -V ₅ Si ₃ B ternary compounds have been investigated by means of first principle calculations. The calculated structural parameters are in very good agreement with the experimental data. The calculated values of the enthalpies of formation at T = 0 K of the D8 _l -V ₅ SiB...

article

First-principles determination of the enthalpy of formation of Mn–Si phases

Alexandre Berche, Jean-Claude Tédenac, Philippe Jund

Solid State Communications > 2014 > 188 > Complete > 49-52

After a careful survey of the literature, the enthalpies of formation of Mn ₃ Si, Mn ₅ Si ₂ , Mn ₅ Si ₃ , MnSi and Mn ₄ Si ₇ have been calculated at 0K using the density functional theory. The calculated physical properties are compared to previous calculations and experiments. The enthalpies of formation of the phases are finally discussed.

article

First principles calculations in V–Si system. Defects in A15-V3Si phase

Catherine Colinet, Jean-Claude Tedenac

Computational Materials Science > 2014 > 85 > Complete > 94-101

The structural and thermodynamic properties of vanadium silicides have been obtained from DFT calculations. The calculated values of the enthalpies of formation and of the lattice parameters at T=0K agree well with the experimental values. We have studied the defects in the A15-V ₃ Si compound and found that the dominant defects are antisites. Using a simple statistical model, the atomic defects...

article

Phase diagram of the YbTe–Sb2Te3–Bi2Te3 quasi-ternary system

Ziya S. Aliev, Konul D. Rasulova, Imamaddin R. Amiraslanov, Jean-Claude Tedenac, more

Journal of Alloys and Compounds > 2014 > 589 > Complete > 399-404

The phase equilibria in the YbTe–Sb ₂ Te ₃ –Bi ₂ Te ₃ quasi-ternary system were investigated by means of differential thermal analysis (DTA), X-ray diffraction (XRD) and scanning electron microscope with energy dispersive analysis (SEM-EDS) techniques. Two isothermal sections of the system at 300 and 850K, the projection of the liquidus surface as well as several isopleth...

article

NiTiSn a material of technological interest: Ab initio calculations of phase stability and defects

Catherine Colinet, Philippe Jund, Jean-Claude Tédenac

Intermetallics > 2014 > 46 > Complete > 103-110

First principles calculations of the structural, thermodynamic, electronic and vibrational properties of C1 _b -NiTiSn half-Heusler compounds have been performed. The enthalpy of formation of C1 _b -NiTiSn has been obtained. The phonon density of states has allowed to derive a value of the Debye temperature of the compound. The enthalpies of formation of point defects have been calculated...

article

Influence of in situ formed MoSi2 inclusions on the thermoelectrical properties of an N-type silicon–germanium alloy

Katia Favier, Guillaume Bernard-Granger, Christelle Navone, Mathieu Soulier, more

Acta Materialia > 2014 > 64 > Complete > 429-442

An N-type Si ₉₂ Ge ₀₈ (7000at. ppm P doping) powder (matrix) prepared by mechanical alloying was homogeneously mixed with 1.3vol.% nanosized molybdenum. The “composite” and matrix powders were sintered by spark plasma sintering, using optimized parameters. The as-sintered “composite” material exhibits a dimensionless thermoelectrical figure of merit (ZT) of ∼1.0 at 700°C. For the same...

article

Enthalpies of Formation and Electronic Densities of States of Vanadium Borides

Catherine Colinet, Jean-Claude Tedenac

Journal of Phase Equilibria and Diffusion > 2014 > 35 > 4 > 396-405

The structural and electronic properties of vanadium borides have been obtained from DFT calculations. The calculated value of the enthalpy of formation of C32-VB₂ compound is in good agreement with the experimental one. The calculated values of the lattice parameters at T = 0 K agree well with the experimental values. The total and partial electronic densities of states have been computed. Special...

article

Revision of the Ge–Ti phase diagram and structural stability of the new phase Ge4Ti5

Roland W. Bittner, Catherine Colinet, Jean-Claude Tedenac, Klaus W. Richter

Journal of Alloys and Compounds > 2013 > 577 > Complete > 211-216

The binary phase diagram Ge–Ti was investigated experimentally by powder X-ray diffraction, scanning electron microscopy including EDX analysis, and differential thermal analysis. Total energies of the compounds GeTi ₃ , GeTi ₂ , Ge ₃ Ti ₅ , Ge ₄ Ti ₅ , Ge ₅ Ti ₆ , GeTi and Ge ₂ Ti were calculated for various structure types employing...

article

Structural stability of ternary C22–Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and C22–Zr6Sn2T′ (T′=Fe, Co, Ni, Cu) compounds

Catherine Colinet, Jean-Claude Crivello, Jean-Claude Tedenac

Journal of Solid State Chemistry > 2013 > 205 > Complete > 217-224

The crystal and electronic structures, and the thermodynamic properties of Zr ₆ X ₂ Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and Zr ₆ Sn ₂ T′ (T′=Fe, Co, Ni, Cu) ternary compounds in the Fe ₂ P-type structure have been investigated by means of first principle calculations. The calculated structural parameters are in good agreement with the experimental data. The total...

article

Phase stability of ternary antifluorite type compounds in the quasi-binary systems Mg2X–Mg2Y (X, Y = Si, Ge, Sn) via ab-initio calculations

Romain Viennois, Catherine Colinet, Philippe Jund, Jean-Claude Tédenac

Intermetallics > 2012 > 31 > Complete > 145-151

A first-principles study of the stability of ternary alloys based on the antifluorite structure with Mg ₂ X chemical formula (X = Si, Ge and Sn) is reported in order to evaluate their potential for high temperature thermoelectric applications. For the end-members, we find that |EformMg2Si|<|EformMg2Sn|<|EformMg2Ge| in good agreement with the values in the literature. We find that only...

article

Defect and phase stability of solid solutions of Mg2X with an antifluorite structure: An ab initio study

Romain Viennois, Philippe Jund, Catherine Colinet, Jean-Claude Tédenac

Journal of Solid State Chemistry > 2012 > 193 > Complete > 133-136

First principles calculations are done for Mg ₂ X (X=Si, Ge or Sn) antifluorite compounds and their solid solutions in order to investigate their pseudo-binary phase diagram. The formation energies of the end-member compounds agree qualitatively with the experiments. For X=Si and Ge, there is a complete solubility, but we observe a miscibility gap in the pseudo-binary phase diagram Mg ...

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Search results for: Jean-Claude Tédenac

Enthalpies of formation of rare-earth borides from first principles. Comparison with experimental values

Thermodynamic description of the Cr-Mn-Si system

Enthalpies of formation of TM–X compounds (X=Al, Ga, Si, Ge, Sn). Comparison of ab-initio values and experimental data

Structural stability of ternary D8m–Ti5Sb2X (X=Al, Ga, In, Si, Ge, Sn) compounds

Thermodynamic study of the Ge–Mn–Si system

Ab-initio study of the stability of the D8m-Nb5Sn2Ga and D8m-Ta5SnGa2 compounds

Phase equilibria in the YbTe–Sb2Te3–Te system

Stability of the D8m-Ti5Sn2Ga compound. Experimental determinations and first principle calculations

Study of the YbTe–SnTe–Sb2Te3 quasi-ternary system

First principles calculations of the stability of the T2 and D88 phases in the V–Si–B system

First-principles determination of the enthalpy of formation of Mn–Si phases

First principles calculations in V–Si system. Defects in A15-V3Si phase

Phase diagram of the YbTe–Sb2Te3–Bi2Te3 quasi-ternary system

NiTiSn a material of technological interest: Ab initio calculations of phase stability and defects

Influence of in situ formed MoSi2 inclusions on the thermoelectrical properties of an N-type silicon–germanium alloy

Enthalpies of Formation and Electronic Densities of States of Vanadium Borides

Revision of the Ge–Ti phase diagram and structural stability of the new phase Ge4Ti5

Structural stability of ternary C22–Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and C22–Zr6Sn2T′ (T′=Fe, Co, Ni, Cu) compounds

Phase stability of ternary antifluorite type compounds in the quasi-binary systems Mg2X–Mg2Y (X, Y = Si, Ge, Sn) via ab-initio calculations

Defect and phase stability of solid solutions of Mg2X with an antifluorite structure: An ab initio study

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