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Type: Artigo de periódico
Title: Molecular-dynamics simulation of threshold displacement energies in zircon
Author: Moreira, PAFP
Devanathan, R
Yu, JG
Weber, WJ
Abstract: Molecular-dynamics simulations were used to examine the displacement threshold energy (E(d)) surface for Zr, Si and O in zircon using two different interatomic potentials. For each sublattice, the simulation was repeated from different initial conditions to estimate the uncertainty in the calculated value of E(d). The displacement threshold energies vary considerably with crystallographic direction and sublattice. Based on the present simulations and previous experimental studies, this work recommends E(d) values of 75, 75 and 60 eV for Zr, Si and O, respectively. to be used in Monte Carlo simulations of irradiation damage profile in zircon. (C) 2009 Elsevier B.V. All rights reserved
Subject: Zircon
Molecular dynamics
Radiation effects
Displacement energy
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.nimb.2009.07.023
Date Issue: 2009
Appears in Collections:Unicamp - Artigos e Outros Documentos

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