Catalogo Articoli (Spogli Riviste)
OPAC HELP
Titolo: Defect production, annealing kinetics and damage evolution in alphaFe: anatomicscale computer simulation
Autore: Soneda, N; de la Rubia, TD;
 Indirizzi:
 Cent Res Inst Elect Power Ind, Komae, Tokyo 201, Japan Cent Res Inst ElectPower Ind Komae Tokyo Japan 201 mae, Tokyo 201, Japan Univ Calif Lawrence Livermore Natl Lab, Livermore, CA 94550 USA Univ CalifLawrence Livermore Natl Lab Livermore CA USA 94550 A 94550 USA
 Titolo Testata:
 PHILOSOPHICAL MAGAZINE APHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS ANDMECHANICAL PROPERTIES
fascicolo: 5,
volume: 78,
anno: 1998,
pagine: 995  1019
 SICI:
 13642804(199811)78:5<995:DPAKAD>2.0.ZU;28
 Fonte:
 ISI
 Lingua:
 ENG
 Soggetto:
 MOLECULARDYNAMICS SIMULATION; XRAY SCATTERING; HIGHENERGY CASCADES; DISPLACEMENT CASCADES; POINTDEFECT; TRANSITIONMETALS; BCC METALS; COPPER; IRRADIATION; CU;
 Tipo documento:
 Article
 Natura:
 Periodico
 Settore Disciplinare:
 Physical, Chemical & Earth Sciences
 Citazioni:
 57
 Recensione:
 Indirizzi per estratti:
 Indirizzo: Soneda, N Cent Res Inst Elect Power Ind, 2111 Iwato Kita, Komae, Tokyo 201, Japan Cent Res Inst Elect Power Ind 2111 Iwato Kita Komae Tokyo Japan201



 Citazione:
 N. Soneda e T.D. de la Rubia, "Defect production, annealing kinetics and damage evolution in alphaFe: anatomicscale computer simulation", PHIL MAG A, 78(5), 1998, pp. 9951019
Abstract
Radiationinduced microstructural and compositional changes in solids are governed by the interaction between the fraction of defects that escape their nascent cascade and the material. We use a combination of molecular dynamics (MD) and kinetic Monte Carlo (KMC) simulations to calculate the damageproduction efficiency and the fraction of freely migrating defects in alphaFe at 600 K. MD simulations provide information on the nature of the primary damage state as a function of recoil energy, and on the kinetics and energetics of point defects and small defect clusters. The KMC simulations use as input the MD results and provide a description of defect diffusion andinteraction over long time and length scales. For the MD simulations, we employ the analytical embeddedatom potential developed by Johnson and Oh for alphaFe, including a modification of the shortrange repulsive interaction. We use MD to calculate the diffusivities of point defects and small defect clusters and the binding energy of small vacancy and interstitial clusters. We show that, at temperatures below about 600 K, small interstitial clusters form prismatic dislocation loops which migrate in one dimension witha very low activation energy Ea approximate to 0.1 eV. We also present results of MD simulations of displacement cascades at energies up to 20 keV. The results show that, for recoil energies above 5 keV, interstitials are produced in the form of small prismatic loops with a high probability, but vacancies are not. The MD results are then combined with a KMC simulation ofdefect interaction and diffusion, which includes the onedimensional glideof small interstitial loops. The results provide a clear picture of the damage annealing process and show that for 20 keV cascades the escape probability for both vacancies and interstitials is about 65%. This results in a freely migrating defect production efficiency of 20% of the total defect production predicted by the modified KinchinPease model (the displacements per atom standard). The capability of the hybrid MDKMC method for carrying out long length and time scale simulations of damage evolution in irradiatedmaterials is emphasized.
ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 06/04/20 alle ore 08:21:49