Atomistic simulations of radiation induced defect formation in the Er2O3 sesquioxide

Autor:	L. Kittiratanawasin, A. R. Cleave, Robin W. Grimes, Roger Smith, Blas P. Uberuaga, Kurt E. Sickafus
Rok vydání:	2008
Předmět:	Nuclear and High Energy Physics Sesquioxide Molecular dynamics Chemistry Cascade Radiation damage Radiation Atomic physics Bixbyite Collision Instrumentation Molecular physics Crystallographic defect
Zdroj:	Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 266:2691-2697
ISSN:	0168-583X
DOI:	10.1016/j.nimb.2008.03.196
Popis:	Molecular dynamics simulations of collision cascades were performed in Er2O3 to determine the displacement energy thresholds, the main types of defects that form and the structure of the collision cascades. The displacement energy thresholds have a small variation, depending on direction, for Er but a much larger variation for O. Due to the large mass difference, when an Er atom is the primary knock-on, a dense cascade forms around the initial radiation event whereas the O cascades are more diffuse with subcascade branching. A wide variety of point defects were found to occur all of which had relatively high energy barriers for diffusion, with the lowest barrier being the oxygen vacancy which has to overcome barriers of 0.8 eV and 1 eV for net diffusion.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::dcd0cb863b64044110a52c7ffbae2f4c https://doi.org/10.1016/j.nimb.2008.03.196 Zobrazit plný text záznamu Full Text from ScienceDirect