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Titolo:
Atomistic modelling of radiation damage in zircon
Autore:
Trachenko, KO; Dove, MT; Salje, EKH;
Indirizzi:
Univ Cambridge, Dept Earth Sci, Mineral Phys Grp, Cambridge CB2 3EQ, England Univ Cambridge Cambridge England CB2 3EQ Grp, Cambridge CB2 3EQ, England Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England Univ Cambridge Cambridge England CB3 0HE Lab, Cambridge CB3 0HE, England
Titolo Testata:
JOURNAL OF PHYSICS-CONDENSED MATTER
fascicolo: 9, volume: 13, anno: 2001,
pagine: 1947 - 1959
SICI:
0953-8984(20010305)13:9<1947:AMORDI>2.0.ZU;2-K
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS SIMULATION; DISPLACEMENT CASCADES; COMPUTER; METALS; TRANSITION; ZRSIO4;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
--discip_EC--
Citazioni:
22
Recensione:
Indirizzi per estratti:
Indirizzo: Dove, MT Univ Cambridge, Dept Earth Sci, Mineral Phys Grp, Downing St, Cambridge CB2 3EQ, England Univ Cambridge Downing St Cambridge England CB2 3EQ 3EQ, England
Citazione:
K.O. Trachenko et al., "Atomistic modelling of radiation damage in zircon", J PHYS-COND, 13(9), 2001, pp. 1947-1959

Abstract

We report the results of simulation of radiation damage in zircon structure using the molecular dynamics technique. The phases of the damage production process, including the ballistic and thermal spike phases, are detected,quantified and visualized. We find that the higher ambient temperature results in substantial decrease of the damage throughout the damage productionprocess. We simulate the overlap of the displacement cascades and find that the damaged structure is less able to resist the damage, in that more damage is produced in the structure that is already damaged and the relaxationtime increases. The calculated density of the damaged structure shows the increase in the core of the damaged region. We relate this densification tothe appearance of chains of connected SiOn polyhedra in the damaged structure. The number of connected polyhedra increases with the increase of the damage, consistently with recent nuclear magnetic resonance results. 'Polymers' of connected SiOn are found to be essentially stable on annealing for the timescales available in computer simulations and their alignment may possess the 'memory' of the alignment of SiO4 tetrahedra in crystalline zircon.

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Documento generato il 04/04/20 alle ore 02:31:29