Structure and mobility of radiation-induced defects in MgO

Autor:	Arthur F. Voter, Roger Smith, A. R. Cleave, Robin W. Grimes, Blas P. Uberuaga, Kurt E. Sickafus
Rok vydání:	2007
Předmět:	Work (thermodynamics) Chemistry business.industry Gauge (firearms) Collision Crystallographic defect Computer Science Applications Molecular dynamics Optics Computational Theory and Mathematics Chemical physics Radiation damage General Materials Science Nanometre Irradiation business
Zdroj:	Journal of Computer-Aided Materials Design. 14:183-189
ISSN:	1573-4900 0928-1045
DOI:	10.1007/s10820-007-9085-6
Popis:	Understanding how the defects formed during radiation damage evolve with time is a key component to predicting materials performance during irradiation. This problem is inherently multiscale, involving time scales from ps to years and length scales from nanometers to meters. Here, we give an overview of our work on radiation damage in MgO. Molecular dynamics is used to simulate the production of defects during collision cascades. We describe accelerated dynamics simulations, used to probe the long-time behavior of defects formed in collision cascades in MgO in which we find surprisingly high mobilities for larger interstitial clusters. We gauge the impact of these high mobilities with simple chemical rate theory models and find that these interstitial clusters and their high mobilities do impact predicted interstitial loop size.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f26b1e3a697e29d0ab71ab2735ba8d6b https://doi.org/10.1007/s10820-007-9085-6 Zobrazit plný text záznamu