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Titolo:
The primary damage state and its evolution over multiple length and time scales: Recent atomic-scale computer simulation studies
Autore:
de la Rubia, TD; Caturla, MJ; Alonso, EA; Soneda, N; Johnson, MD;
Indirizzi:
Univ Calif Lawrence Livermore Natl Lab, Livermore, CA 94550 USA Univ CalifLawrence Livermore Natl Lab Livermore CA USA 94550 A 94550 USA Cent Res Inst Elect Power Ind, Komae, Tokyo 201, Japan Cent Res Inst ElectPower Ind Komae Tokyo Japan 201 mae, Tokyo 201, Japan
Titolo Testata:
RADIATION EFFECTS AND DEFECTS IN SOLIDS
fascicolo: 1-4, volume: 148, anno: 1999,
pagine: 95 - 126
SICI:
1042-0150(1999)148:1-4<95:TPDSAI>2.0.ZU;2-Z
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS SIMULATIONS; ION-IMPLANTED SILICON; DISPLACEMENT CASCADES; DEFECT PRODUCTION; POINT-DEFECTS; ENHANCED DIFFUSION; BCC METALS; IRRADIATION; COPPER; TRANSFORMATIONS;
Keywords:
molecular dynamics; Monte Carlo; radiation damage; semiconductor doping;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
79
Recensione:
Indirizzi per estratti:
Indirizzo: de la Rubia, TD Univ Calif Lawrence Livermore Natl Lab, POB 808,L-268, Livermore, CA 94550USA Univ Calif Lawrence Livermore Natl Lab POB 808,L-268 Livermore CA USA 94550
Citazione:
T.D. de la Rubia et al., "The primary damage state and its evolution over multiple length and time scales: Recent atomic-scale computer simulation studies", RADIAT EFF, 148(1-4), 1999, pp. 95-126

Abstract

During his long and illustrious career, Professor Kiritani made many of the most significant and revealing observations regarding the nature of the primary damage state and the fate of the produced defects in irradiated metals and semiconductors. We present a review of recent results of molecular dynamics (MD) and kinetic Monte Carlo (KMC) simulations of defect productionand annealing in irradiated metals and semiconductors. The MD simulations describe the primary damage state in two prototypical elemental metals and in one-elemental semiconductor, namely Fe, Au, and Si. These materials wereall thoroughly investigated by Prof. Kiritani and his colleagues using neutron irradiation followed by TEM observation, and here we attempt to provide some further understanding of the experimental observations by using atomic-scale computer simulation tools. We describe the production of interstitial and vacancy clusters in the cascades and highlight the differences among the various materials. In particular, we discuss how covalent bonding in Si effects defect production and amorphization resulting in a very different primary damage state from the metals. We also use MD simulations to extract prefactors and activation energies for migration of point defects, as well as to investigate the energetics, geometry and diffusivity of small vacancy and interstitial clusters. We show that in the metals, small interstitial clusters are highly mobile and glide in one dimension along the direction of the Burgers vector. The results for the primary damage state and for the defect energetics and kinetics are then combined and used in a KMC simulation to investigate the escape efficiency of defects from their nascent cascade in metals. We show that in fee metals Au and Pb at or above stage V the escape probability is approximately 40% for 30 keV recoils so that the freely migrating defect fraction is approximately 10% of the displacement per atom (dpa) standard.

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Documento generato il 08/04/20 alle ore 08:51:04