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
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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