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Atomistic study of multimechanism diffusion by self-interstitial defects in ¿-Fe
dc.contributor.author | Anento Moreno, Napoleón |
dc.contributor.author | Serra Tort, Ana María |
dc.contributor.author | Osetsky, Yuri N. |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Matemàtica Aplicada III |
dc.date.accessioned | 2010-07-20T10:30:49Z |
dc.date.available | 2010-07-20T10:30:49Z |
dc.date.created | 2010 |
dc.date.issued | 2010 |
dc.identifier.citation | Anento, N.; Serra, A.; Osetsky, Y. Atomistic study of multimechanism diffusion by self-interstitial defects in ¿-Fe. "Modeling and simulation in materials science and engineering", 2010, vol. 18, núm. 2, p. 1-19. |
dc.identifier.issn | 0965-0393 |
dc.identifier.uri | http://hdl.handle.net/2117/8270 |
dc.description.abstract | We present the results of an extensive molecular dynamics study of selfinterstitial atom (SIA) clusters containing up to 37 defects over a wide range of temperatures in iron. A long simulation time and high statistics of defect jumps allowed a detailed treatment of the data to be performed. Diffusion exhibits a change in mechanism from three-dimensional to one-dimensional for clusters of 4–7 SIAs. Stable sessile configurations present in the diffusion process are described and their influence on the diffusion parameters is discussed. Diffusion coefficients, correlation factors estimated, and mechanisms observed, are compared with previously published results, and the influence of the interatomic potential is considered. |
dc.format.extent | 19 p. |
dc.language.iso | eng |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Spain |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Matemàtiques i estadística::Matemàtica aplicada a les ciències |
dc.subject.lcsh | Molecular dynamics |
dc.subject.lcsh | Microclusters |
dc.subject.lcsh | Alpha iron |
dc.title | Atomistic study of multimechanism diffusion by self-interstitial defects in ¿-Fe |
dc.type | Article |
dc.subject.lemac | Dinàmica molecular |
dc.subject.lemac | Ferrita |
dc.subject.lemac | Àtoms i enllaçaments |
dc.contributor.group | Universitat Politècnica de Catalunya. SC-SIMBIO - Sistemes complexos. Simulació discreta de materials i de sistemes biològics |
dc.identifier.doi | 10.1088/0965-0393/18/2/025008 |
dc.relation.publisherversion | http://iopscience.iop.org/0965-0393/18/2/025008/pdf/0965-0393_18_2_025008.pdf |
dc.rights.access | Restricted access - publisher's policy |
local.identifier.drac | 2175183 |
dc.description.version | Postprint (published version) |
dc.relation.projectid | info:eu-repo/grantAgreement/EC/FP7/232612/EU/Prediction of the Effects of Radiation FOr reactor pressure vessel and in-core Materials using multi-scale modelling/PERFORM 60 |
local.citation.author | Anento, N.; Serra, A.; Osetsky, Y. |
local.citation.publicationName | Modeling and simulation in materials science and engineering |
local.citation.volume | 18 |
local.citation.number | 2 |
local.citation.startingPage | 1 |
local.citation.endingPage | 19 |
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