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Pressure-Induced Structural Analysis of ZrO2 Nanoparticle: Molecular Dynamics Simulation

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The nanoparticles of cubic ZrO2 containing 324, 768, and 1500 atoms from 1 GPa to 20 GPa are investigated by using molecular dynamics simulations. The hydrostatic pressure is employed in the system, while an ideal gas is used as the pressure medium and thermostat in the molecular dynamics simulations. Using this method, we study the pressure-induced structural transformation from the four-coordinated to six- or eight-coordinated Zr–O arrangements during the pressurized process. The total correlation function T(r), coordination number and bond-angle distribution are all calculated in order to analyze the structural properties of ZrO2 nanoparticles. The ZrO2 nanoparticles containing 324 and 768 atoms have only one structural transition, which take place under 9∼10 GPa and 8∼11 GPa. The large nanoparticle with 1500 atoms undergoes two structural transitions. The first structural transformation occurs at 7∼8 GPa and the other is at 14∼16 GPa with the increase in pressure.
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Keywords: MOLECULAR DYNAMICS SIMULATION; PRESSURE-INDUCED STRUCTURAL TRANSFORMATION; ZIRCONIA NANOPARTICLE

Document Type: Research Article

Publication date: 2011-10-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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