Search Results - "Willaime, F"

Ab initio modeling of dislocation core properties in metals and semiconductors by Rodney, D., Ventelon, L., Clouet, E., Pizzagalli, L., Willaime, F.

“…Dislocation cores, the regions in the immediate vicinity of dislocation lines, control a number of properties such as dislocation mobility, cross-slip and…”
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Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W by Ventelon, Lisa, Willaime, F., Clouet, E., Rodney, D.

“…The easy, hard and split core configurations of the 〈111〉 screw dislocation and the energy pathways between them are studied in body-centered cubic (bcc) Fe…”
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Dislocation core energies and core fields from first principles by Clouet, Emmanuel, Ventelon, Lisa, Willaime, F

“…Ab initio calculations in bcc iron show that a 111 screw dislocation induces a short-range dilatation field in addition to the Volterra elastic field. This…”
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First-principles prediction of kink-pair activation enthalpy on screw dislocations in bcc transition metals: V, Nb, Ta, Mo, W, and Fe by Dezerald, L., Proville, L., Ventelon, Lisa, Willaime, F., Rodney, D.

“…The atomistic study of kink pairs on screw dislocations in body-centered cubic (bcc) metals is challenging because interatomic potentials in bcc metals still…”
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Dislocation core reconstruction induced by carbon segregation in bcc iron by Ventelon, Lisa, Lüthi, B., Clouet, E., Proville, L., Legrand, B., Rodney, D., Willaime, F.

“…The relative stability of dislocation core configurations in body-centered-cubic metals is profoundly modified by the presence of solutes. Considering the…”
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Ab initio study of helium in α-Fe : Dissolution, migration, and clustering with vacancies by FU, Chu-Chun, WILLAIME, F

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Ab initio investigation of radiation defects in tungsten: Structure of self-interstitials and specificity of di-vacancies compared to other bcc transition metals by Ventelon, Lisa, Willaime, F., Fu, Chu-Chun, Heran, M., Ginoux, I.

“…► DFT calculations on radiation defects in tungsten. ► 〈111〉 orientation for the lowest energy configuration of the self-interstitial. ► Second…”
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Irradiation-induced formation of nanocrystallites with C15 Laves phase structure in bcc iron by Marinica, M-C, Willaime, F, Crocombette, J-P

“…A three-dimensional periodic structure is proposed for self-interstitial clusters in body-centered-cubic metals, as opposed to the conventional two-dimensional…”
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Comparison of empirical interatomic potentials for iron applied to radiation damage studies by Malerba, L., Marinica, M.C., Anento, N., Björkas, C., Nguyen, H., Domain, C., Djurabekova, F., Olsson, P., Nordlund, K., Serra, A., Terentyev, D., Willaime, F., Becquart, C.S.

“…The performance of four recent semi-empirical interatomic potentials for iron, developed or used within the FP6 Perfect Project, is evaluated by comparing them…”
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Ab initio scaling laws for the formation energy of nanosized interstitial defect clusters in iron, tungsten, and vanadium by Alexander, R., Marinica, M.-C., Proville, L., Willaime, F., Arakawa, K., Gilbert, M., Dudarev, S.

“…The size limitation of ab initio calculations impedes first-principles simulations of crystal defects at nanometer sizes. Considering clusters of…”
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Stability and mobility of mono- and di-interstitials in alpha-Fe by Fu, Chu-Chun, Willaime, F, Ordejón, P

“…We report a detailed ab initio study of the stability and migration of self-interstitial atoms (SIAs) and di-interstitials (di-SIAs) in alpha-Fe. The dumbbell…”
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Ab initio study of self-interstitials in hcp-Zr by Willaime, F

“…The formation energies of self-interstitials in hcp-zirconium have been obtained from first principles electronic structure calculations in the framework of…”
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Self-interstitial defects in hexagonal close packed metals revisited: Evidence for low-symmetry configurations in Ti, Zr, and Hf by Vérité, G., Domain, C., Fu, Chu-Chun, Gasca, P., Legris, A., Willaime, F.

“…In addition to the eight conventional high-symmetry configurations for self-interstitials in the hexagonal close packed (hcp) structure, we show that four…”
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Energy landscape of small clusters of self-interstitial dumbbells in iron by Marinica, M.-C., Willaime, F., Mousseau, N.

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Interaction between helium and self-defects in α-iron from first principles by Fu, Chu-Chun, Willaime, F.

“…The interaction between helium and self-defects in α-iron has been studied by means of density functional theory calculations. We show that the fast migrating…”
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HRTEM study of oxide nanoparticles in K3-ODS ferritic steel developed for radiation tolerance by Hsiung, L., Fluss, M., Tumey, S., Kuntz, J., El-Dasher, B., Wall, M., Choi, B., Kimura, A., Willaime, F., Serruys, Y.

“…Crystal and interfacial structures of oxide nanoparticles and radiation damage in 16Cr–4.5Al–0.3Ti–2W–0.37 Y 2O 3 ODS ferritic steel have been examined using…”
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Atomistic simulation of single kinks of screw dislocations in α-Fe by Ventelon, Lisa, Willaime, F., Leyronnas, P.

“…We have studied the structure and the formation and migration energies of single kinks in ½〈1 1 1〉 screw dislocations in body-centered cubic iron, by…”
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Stability of self-interstitial clusters with C15 Laves phase structure in iron by Dézerald, L., Marinica, M.-C., Ventelon, Lisa, Rodney, D., Willaime, F.

“…The energetics and stability of self-interstitial clusters with C15 Laves phase structure in iron are investigated by Density Functional Theory (DFT)…”
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Root-growth mechanism for single-wall carbon nanotubes by Gavillet, J, Loiseau, A, Journet, C, Willaime, F, Ducastelle, F, Charlier, J C

“…The catalytic growth of single-wall carbon nanotubes is investigated by high-resolution transmission electron microscopy. The similarities between the samples…”
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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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