atomistic simulations of formation of elementary zr-i systems原子论的基本zr-i的生成模拟系统.pdfVIP

Open Journal of Physical Chemistry, 2011, 1, 104-108 doi:10.4236/ojpc.2011.13014 Published Online November 2011 (http://www.SciRP.org/journal/ojpc) Atomistic Simulations of Formation of Elementary Zr-I Systems Matthew L. Rossi, Christopher D. Taylor Materials Science and Technology, MST-6, Los Alamos National Lab, Los Alamos, USA E-mail : mrossi@ Received August 6, 2011; revised September 8, 2011; accepted October 14, 2011 Abstract We report results of simulations on the formation of simple zirconium iodide molecules. Previous work by Wimmer et al. [ 1] explored the relationship between iodine and a zirconium surface. We investigate the re- action schemes through atomistic simulations to better understand the nature of Zr-I interactions through iso- lated molecules. The computed energy values of varying Zr-I systems suggests a strong binding mechanism between zirconium and iodine, and offer predictions of likely reaction products. The computed results pre- dict condensation of volatile ZrI with ZrI to form Zr I . 4 2 2 6 Keywords: Nuclear Chemistry, Quantum Chemistry, Computational Modelling 1. Introduction sion products on the cladding walls. The internal fuel rod pressures can range from 1 - 14 MPa during standard Considerable amounts of research have been performed operating conditions, up to 1 GPa in contained “bubbles”, regarding zirconium and zirconium-based alloys in the [8] with pressure increasing [9] with burn-up. The focus past few decades, due to usage in cladding for light water