Search Results - "Raulot, J. M."

Complete martensitic transformation sequence and magnetic properties of non-stoichiometric Ni2Mn1.2Ga0.8 alloy by first-principles calculations by Bai, J., Wang, J.L., Shi, S.F., Raulot, J.-M., Zhang, Y.D., Esling, C., Zhao, X., Zuo, L.

“…•Complete martensitic transition sequence of Ni2Mn1.2Ga0.8 alloy is PA → FA → 7M → NM.•Excess Mn atoms prefer to be adjacent to each other for total energy…”
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A comparative study on the high and low symmetric structures of (LaMnO3)n/(LaNiO3)n superlattices by first-principles calculations by Bachir Bouiadjra, O., Merad, G., Raulot, J.-M., Si Abdelkader, H., Esling, C.

“…•Perovskite heterostructures LaMnO3/LaNiO3 are investigated by ab initio calculation.•Bulk LaMnO3 and LaNiO3 at high and low symmetric structure were…”
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Structural and Physical Properties of DyCu, NdAg, LaCd, YIn, ErCu, ErAg, and ErAu Rare-Earth Intermetallic Compounds: Ab initio Investigations Analyzed by Data Mining Technique by Sekkal, A., Saidi, F., Benzair, A., Sahlaoui, M., Esling, C., Raulot, J. M.

“…In this work, the structural, elastic, mechanical, thermodynamic, and electronic properties of ErCu, ErAg, ErAu, DyCu, NdAg, LaCd, and YIn compounds have been…”
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Variant selection criterion for twin variants in titanium alloys deformed by rolling by Wang, S., Schuman, C., Bao, L., Lecomte, J.S., Zhang, Y., Raulot, J.M., Philippe, M.J., Zhao, X., Esling, C.

“…A new selection criterion to explain the activation of the twinning variant is proposed based on the calculation of the deformation energy to create a primary…”
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Composition-dependent structural and magnetic properties of Ni–Mn–Ga alloys studied by ab initio calculations by Xu, N., Raulot, J. M., Li, Z. B., Bai, J., Yang, B., Zhang, Y. D., Meng, X. Y., Zhao, X., Zuo, L., Esling, C.

“…We have revealed the influence of composition doping (Ni 2+ x Mn 1− x Ga, Ni 2+ x MnGa 1− x , and Ni 2 Mn 1+ x Ga 1− x ) on lattice constants and atomic…”
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Atomistic modeling of an Fe system with a small concentration of C by Becquart, C.S., Raulot, J.M., Bencteux, G., Domain, C., Perez, M., Garruchet, S., Nguyen, H.

“…An Fe–C potential based on the Embedded Atom Method has been derived, adjusted on ab initio data. This potential is dedicated to the study of ferritic FeC…”
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Composition dependent phase stability of Ni–Mn–Ga alloys studied by ab initio calculations by Xu, N., Raulot, J.M., Li, Z.B., Zhang, Y.D., Bai, J., Peng, W., Meng, X.Y., Zhao, X., Zuo, L., Esling, C.

“…•Composition dependent phase stability was studied by ab initio calculations.•Ni-doping relatively stabilizes NM, whereas proper Mn-doping stabilizes…”
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Atomistic study of magnetism effect on structural stability in Fe3Al and Fe3AlX (X = H, B, C, N, O) alloys by Kellou, A., Grosdidier, T., Raulot, J. M., Aourag, H.

“…Atomistic modeling based on the density‐functional theory (DFT) within the generalized‐gradient approximation (GGA) is used to study the magnetic properties…”
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Atomistic study of the effect of B addition in the FeAl compound by Raulot, J. M., Fraczkiewicz, A., Cordonnier, T., Aourag, H., Grosdidier, T.

“…First principle calculations have been carried out to study energetic of boron atom impurities in bulk and symmetric Σ5(310) tilt grain boundaries of the…”
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Ab initio investigation of potential indium and gallium free chalcopyrite compounds for photovoltaic application by Raulot, J.M., Domain, C., Guillemoles, J.F.

“…The amazing opto-electronic properties of pseudo-ternaries Cu(In,Ga)(S,Se) 2 compounds are, for a great deal, related to their defect chemistry, for which ab…”
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Building compact dislocation cores in an elasto-plastic model of dislocation fields by Gbemou, K., Taupin, V., Raulot, J.M., Fressengeas, C.

“…An elasto-plastic theory of dislocation fields, where dislocation motion is accounted for by a dissipative dislocation density transport framework, is used to…”
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Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project by Malerba, L., Ackland, G.J., Becquart, C.S., Bonny, G., Domain, C., Dudarev, S.L., Fu, C.-C., Hepburn, D., Marinica, M.C., Olsson, P., Pasianot, R.C., Raulot, J.M., Soisson, F., Terentyev, D., Vincent, E., Willaime, F.

“…The objective of the FP6 Perfect Project was to develop a first example of integrated multiscale computational models, capable of describing the effects of…”
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The role of Cu in displacement cascades examined by molecular dynamics by Becquart, C.S., Domain, C., van Duysen, J.C., Raulot, J.M.

“…Molecular dynamics simulations of displacement cascades in pure Fe, Fe–0.2 at.% Cu and Fe–2 at.% Cu have been done with different primary knocked-on atom (PKA)…”
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Energetics of Ti and Zr transition metals in D0 3-Fe 3Al and its Σ5 (310) [001] grain boundary by Chentouf, S., Raulot, J.-M., Faraoun, H.I., Aourag, H., Grosdidier, T.

“…The substitution of Ti and Zr transition metals in the bulk volume as well as at the interface of a ∑5 (310)[001] grain boundary of an ordered (D0 3-Fe 3Al)…”
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Ab initio investigation of the CdTe (001) surface by Rerbal, B., Merad, G., Mariette, H., Faraoun, H.I., Raulot, J.-M.

“…Based on first-principles density functional pseudopotential calculations, the CdTe (001) surface has been studied. Atomic configurations of different…”
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An ab-initio study of the rôle of lone pairs in the structure and insulator–metal transition in SnO and PbO by Raulot, Jean-Marc, Baldinozzi, Gianguido, Seshadri, Ram, Cortona, Pietro

“…We have performed density functional calculations on tetragonal SnO and PbO (litharge) in the space group P4/nmm with the specific intention of examining the…”
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Ab Initio Study of Tin Segregation in Zirconium at the Σ17(0̅337) Tilt Grain Boundary by Selmi, N., Khalfallah, O., Raulot, J.M.

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Complete martensitic transformation sequence and magnetic properties of non-stoichiometric Ni^sub 2^Mn^sub 1.2^Ga^sub 0.8^ alloy by first-principles calculations by Bai, J, Wang, JL, Shi, SF, Raulot, J-M, Zhang, YD, Esling, C, Zhao, X, LZuo

“…The complete martensitic transformation sequence and magnetic properties of the non-stoichiometric Ni2Mn1.2Ga0.8 alloy have been revealed by the…”
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First principle study of the effect of Ti and Zr transition metals located in bulk D03Fe3Al and ∑5 (310)[001] grain boundary by Chentouf, S., Raulot, J.-M., Aourag, H., Grosdidier, T.

“…The effects of Ti and Zr transition metal impurities located in the bulk as well as at the ∑5 (310)[001] tilt grain boundary in an ordered (D03-Fe3Al)…”
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First principle study of the effect of Ti and Zr transition metals located in bulk D03Fe3Al and a5 (310)[001] grain boundary by Chentouf, S, Raulot, J-M, Aourag, H, Grosdidier, T

“…The effects of Ti and Zr transition metal impurities located in the bulk as well as at the a5 (310)[001] tilt grain boundary in an ordered (D03-Fe3Al)…”
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