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Nano-Piezoelectricity in BaTiO3: An Atomistic/Continuum Simulation

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Abstract:

The present work is concerned with the application of Atomistic Field Theory (AFT) in modelling and simulation of polarization and phase transformation in multi-element crystalline materials. Atomistic Field Theory and its corresponding cluster-based numerical implementation are briefly introduced. We have modelled and simulated the dynamic process of polarization and phase transformation in BaTiO3 through coarse-grained finite element simulations, which lends credible support to prove that AFT can capture the atomic-scale material behaviours. Due to the piezoelectric effect of perovskite materials, AFT can offer a more fundamental understanding of energy harvesting from a mechanical system at nanoscale.

Document Type: Research Article

DOI: https://doi.org/10.1166/asl.2010.1164

Publication date: 2010-12-01

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  • ADVANCED SCIENCE LETTERS is an international peer-reviewed journal with a very wide-ranging coverage, consolidates research activities in all areas of (1) Physical Sciences, (2) Biological Sciences, (3) Mathematical Sciences, (4) Engineering, (5) Computer and Information Sciences, and (6) Geosciences to publish original short communications, full research papers and timely brief (mini) reviews with authors photo and biography encompassing the basic and applied research and current developments in educational aspects of these scientific areas.
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