Molecular Dynamics Simulations of Displacement Cascades in Single and Polycrystalline Zirconia

Journal Article · Tue Mar 10 00:00:00 EDT 2009 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.3120207· OSTI ID:21289697

Jincheng, Du ^[1]

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1. Department of Materials Science and Engineering, Center for Advanced Scientific Computing and Modeling, University of North Texas (United States)

Displacement cascades in zirconia have been studied using classical molecular dynamics simulations. Polycrystalline zirconia with nano-meter grains were created using Voronoi polyhedra construction and studied in comparison with single crystalline zirconia. The results show that displacement cascades with similar kinetic energy generated larger number of displaced atoms in polycrystalline than in the single crystal structure. The fraction of atoms with coordination number change was also higher in polycrystalline zirconia that was explained to be due to the diffusion of oxygen and relaxation at grain boundaries.

• OSTI ID: 21289697
• Journal Information: AIP Conference Proceedings, Vol. 1099, Issue 1; Conference: CAARI 2008: 12. international conference on application of accelerators in research and industry, Fort Worth, TX (United States), 10-15 Aug 2008; Other Information: DOI: 10.1063/1.3120207; (c) 2009 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ATOMIC DISPLACEMENTS
CERAMICS
COMPARATIVE EVALUATIONS
COMPUTERIZED SIMULATION
COORDINATION NUMBER
DIFFUSION
GRAIN BOUNDARIES
MOLECULAR DYNAMICS METHOD
MONOCRYSTALS
POLYCRYSTALS
RELAXATION
ZIRCONIUM OXIDES