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Nano-Piezoelectricity in BaTiO3: An Atomistic/Continuum Simulation

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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.
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Document Type: Research Article

Publication date: 2010-12-01

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