Higher order effects in ferroelectric materials are investigated by integrating electron density calculations using quantum mechanics into a homogenized, nonlinear continuum modeling framework. Electrostatic stresses based on the Hellmann-Feynman theorem are used to identify connections with the higher order quadrupole density. These higher order relations are integrated into a nonlinear mechanics free energy function to simulate electromechanical coupling. A specific example is investigated by conducting density functional theory (DFT) calculations on barium titanate and fitting the results to a thermodynamic potential function. Through the use of nonlinear geometric effects, electromechanical coupling is obtained without the use of electrostrictive or piezoelectric coupling coefficients.
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Correlations Between Quantum Mechanics and Continuum Mechanics for Ferroelectric Material Simulations
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Oates, WS. "Correlations Between Quantum Mechanics and Continuum Mechanics for Ferroelectric Material Simulations." Proceedings of the ASME 2013 Conference on Smart Materials, Adaptive Structures and Intelligent Systems. Volume 2: Mechanics and Behavior of Active Materials; Structural Health Monitoring; Bioinspired Smart Materials and Systems; Energy Harvesting. Snowbird, Utah, USA. September 16–18, 2013. V002T02A013. ASME. https://doi.org/10.1115/SMASIS2013-3184
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