Computer simulation of defect evolution in lanthanum doped cerium dioxide under irradiation

Miao, Yinbin

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https://hdl.handle.net/2142/29577 Copy

Description

Title

Computer simulation of defect evolution in lanthanum doped cerium dioxide under irradiation

Author(s)

Miao, Yinbin

Issue Date

2012-02-01T00:56:20Z

Director of Research (if dissertation) or Advisor (if thesis)

Stubbins, James F.

Department of Study

Nuclear, Plasma, & Rad Engr

Discipline

Nuclear, Plasma, Radiolgc Engr

Degree Granting Institution

University of Illinois at Urbana-Champaign

Degree Name

M.S.

Degree Level

Thesis

Date of Ingest

2012-02-01T00:56:20Z

Keyword(s)

• Radiation Damage
• Cerium Oxide
• Nuclear Fuel Material
• Molecular Dynamics
• Molecular Statics
• Dislocation Loop
• Defect Migration

Abstract

Uranium dioxide is the most common choice for fuel material in fission reactors. However, the radioactivity of uranium limits the experimental approaches on the oxide fuel material. Fortunately, cerium dioxide has been shown to be a good surrogate of uranium dioxide in many aspects. To better understand the experimental results of irradiated cerium dioxide and to clarify the similarities and differences in radiation resistance properties between ceria and urania, computer modeling methods are applied to explore the defect evolution in cerium dioxide under irradiation condition. In this study, conventional atomic potential for the cerium dioxide system with xenon, implanted as an important fission product, and lanthanum, doped to simulate trivalent solid fission products or mixed oxide fuel (MOX), is developed for both molecular statics (MS) and molecular dynamics (MD) simulations. Then the single xenon incorporation and migration behaviors in ceria are examined using MS calculation. Although the vacancy cluster with only one cerium vacancy is found to be a stable site for a single xenon atom, only in the vacancy cluster including two cerium vacancies can a xenon atom migrate through the vacancy-assisted mechanism. The structure of the dislocation loop observed in TEM images are determined to be the planar interstitial cluster in {111} planes. Also, the loop formation and growth mechanisms are studied by means of both the Frenkel pair evolution simulation and the overlapped displacement cascades simulation to explain the growth rate difference in various lanthanum doping conditions.

Graduation Semester

2011-12

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http://hdl.handle.net/2142/29577

Copyright and License Information

Copyright 2011 Yinbin Miao

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