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  • 1
    Electronic Resource
    Electronic Resource
    Energetic Landscapes and Diffusion Properties in FeCu Alloys (2007)
    s.l. ; Stafa-Zurich, Switzerland
    Solid state phenomena Vol. 129 (Nov. 2007), p. 31-39 
    Details
    ISSN: 1662-9779
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Physics
    Notes: The thermodynamic and kinetic properties of Fe-Cu alloys are studied by ab initiocalculations, in the framework of a multiscale modeling of precipitation kinetics. The configurationenergies at various compositions, the solute migration and binding energies, as well as the vacancyformation and binding energies are computed. The effects of the local copper distribution on themigration barriers are considered. We show that a simple diffusion model with effective interactionson a rigid lattice, which includes a description of the saddle-point configurations, captures the mainfeatures of the energetic landscapes explored by the vacancy during its diffusion in dilute andconcentrated configurations
    Type of Medium: Electronic Resource
    URL: http://www.tib-hannover.de/fulltexts/2011/0528/02/24/transtech_doi~10.4028%252Fwww.scientific.net%252FSSP.129.31.pdf
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Anisotropy of the Vacancy Migration in Ti, Zr and Hf Hexagonal Close-Packed Metals from First Principles (2007)
    s.l. ; Stafa-Zurich, Switzerland
    Solid state phenomena Vol. 129 (Nov. 2007), p. 75-81 
    Details
    ISSN: 1662-9779
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Physics
    Notes: The vacancy properties in group-IV hexagonal close-packed metals (Ti, Zr andHf) have been investigated by Density Functional Theory (DFT) calculations performed withthe SIESTA code. The migration energies are found to be systematically lower by »0.15 eVwithin the basal plane than out of the basal plane. The electronic origin of this significantcontribution to diffusion anisotropy is evidenced by the analysis of the local electronic densitiesof states and by a comparison with and empirical potential. The average value of the migra-tion energy is in very good agreement with available experimental data in Zr. The activationenergies for self-diffusion obtained assuming a vacancy mechanism are in good agreement withexperiments in Zr and Hf, although slightly too small, but a significant discrepancy is observedin Ti
    Type of Medium: Electronic Resource
    URL: http://www.tib-hannover.de/fulltexts/2011/0528/02/24/transtech_doi~10.4028%252Fwww.scientific.net%252FSSP.129.75.pdf
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  • 3
    Electronic Resource
    Electronic Resource
    Atomistic Simulations of Copper Precipitation and Radiation Induced Segregation in α-Iron (2008)
    s.l. ; Stafa-Zurich, Switzerland
    Solid state phenomena Vol. 139 (Apr. 2008), p. 107-112 
    Details
    ISSN: 1662-9779
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Physics
    Notes: We present Monte Carlo simulations of the first stages of the coherent precipitation of Cuin α-Fe during thermal ageing and under irradiation. The simulations are based on a diffusion modelby vacancy and self-interstitial jumps, the parameters of which are fitted on ab initio calculations.The simulations of precipitation kinetics during thermal ageing are compared with experimentalones. They reveal that precipitates containing up to several tens of atoms can be much more mobilethan individual copper atoms, due to the trapping of vacancies in Cu. Monte Carlo simulations arealso used to analyze the coupling between fluxes of point defects and Cu which occurs underirradiation and the possible resulting radiation induced segregation phenomena
    Type of Medium: Electronic Resource
    URL: http://www.tib-hannover.de/fulltexts/2011/0528/02/24/transtech_doi~10.4028%252Fwww.scientific.net%252FSSP.139.107.pdf
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  • 4
    Electronic Resource
    Electronic Resource
    Effect of C on Vacancy Migration in α-Iron (2008)
    s.l. ; Stafa-Zurich, Switzerland
    Solid state phenomena Vol. 139 (Apr. 2008), p. 157-164 
    Details
    ISSN: 1662-9779
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Physics
    Notes: Carbon atoms are always present in Fe-based materials, either as impurities even in highpurity samples or as an intrinsic constituent in steels. Density Functional Theory calculations havebeen performed to study the interaction between C atoms and vacancies (V) in α-Fe. We find thatthe formation of VCn complexes is energetically favourable for n ≤ 3, with VC2 being the moststable one. The energy gain corresponding to the clustering reaction VCn-1 + C → VCn dependsmainly on the strength of C-C covalent bonds. The vacancy diffusivity is shown to be significantlymodified by the formation of vacancy-carbon complexes, exhibiting non-Arrhenius behaviour.Effective vacancy diffusion coefficients in α-Fe are calculated as a function of temperature andcarbon content using a simplified thermodynamic model. The results are discussed in detail in thelimiting case of excess of C with respect to vacancies
    Type of Medium: Electronic Resource
    URL: http://www.tib-hannover.de/fulltexts/2011/0528/02/24/transtech_doi~10.4028%252Fwww.scientific.net%252FSSP.139.157.pdf
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    Paper (German National Licenses)
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