Computational modeling and rational design of flexoelectric metamaterials and devices

Abstract

Piezoelectricity, the two-way coupling between electric polarization and strain is the basic mechanism behind most electromechanical transduction technologies. It is possible only in a limited number of materials, namely those exhibiting a non-centrosymmetric atomic or molecular structure. Flexoelectricity, the two-way coupling between strain gradient and polarization, and conversely polarization gradient and strain, is a universal property of all dielectrics. For most materials the flexoelectric coupling is relatively weak, and thus requires large gradients, which are attainable at small scales. Flexoelectricity thus provides a route to design alternative materials and devices for electromechanical transduction exploiting field gradients at small scales, by itself or as a complement to piezoelectricity. It also broadens the class of materials that can be used in these applications, overcoming the limitations of piezoelectrics regarding biocompatibility, toxicity and operating temperature. The present thesis focuses on exploring theoretically the engineering concepts for the rational design of piezoelectric metamaterials and devices exploiting the flexoelectric effect in general dielectrics, including non-piezoelectrics. This work relies on the premise that the material polarity required for an effective piezoelectric response, can be imprinted in the metamaterial through material architecture at the microscale, thus eliminating the need for a non-centrosymmetric atomic and molecular structure of the base-material. This concept is explored in detail and demonstrated in the thesis through accurate self-consistent simulations, showing that significant effective piezoelectricity can be achieved in non-piezoelectrics by accumulating the flexoelectric response of small features under bending or torsion. This thesis proposes low area-fraction bendingdominated piezoelectric 2D periodic lattice metamaterial designs. The effective piezoelectric response is quantified and the effect of lattice geometry, orientation, feature size and areafraction is revealed. Through computational homogenization, the full effective piezoelectric tensor is characterized, and a simple shape optimization study is presented, showing significant enhancements relative to the initial designs. Designs for flexoelectric devices combining multiple materials are also proposed, analyzed and quantified. As a possible building block for three-dimensional metamaterials, the flexoelectric response of bars under torsion is studied in detail, identifying the conditions under which such a response is possible. Furthermore, this study has allowed us to propose an experimental setup to quantify the elusive shear flexoelectric coefficient, one of the three independent components in cubic flexoelectric systems

Este trabajo se basa en la premisa de que la polaridad del material requerida para una respuesta piezoeléctrica efectiva, puede imprimirse en el metamaterial a través de la arquitectura del material a microescala, eliminando así la necesidad de una estructura atómica y molecular no centrosimétrica del material base. Este concepto se explora en detalle y se demuestra en la tesis a través de simulaciones precisas y autoconsistentes, mostrando que se puede lograr una piezoelectricidad efectiva significativa en materiales no piezoeléctricos mediante la acumulación de la respuesta flexoeléctrica de pequeñas características bajo flexión o torsión. Esta tesis propone diseños de metamateriales piezoeléctricos 2D de celosía periódica de baja fracción de área dominada por la flexión. Se cuantifica la respuesta piezoeléctrica efectiva y se revela el efecto de la geometría, la orientación, el tamaño de los elementos caracteristicos y la fracción de área. A través de la homogeneización computacional, se caracteriza el tensor piezoeléctrico efectivo completo, y se presenta un estudio de optimización de forma simple, que muestra mejoras significativas en relación con los diseños iniciales. También se proponen, analizan y cuantifican diseños de dispositivos flexoeléctricos que combinan múltiples materiales. Como posible bloque de construcción para metamateriales tridimensionales, se estudia en detalle la respuesta flexoeléctrica de barras sometidas a torsión, identificando las condiciones en las que dicha respuesta es posible. Además, este estudio nos ha permitido proponer un montaje experimental para cuantificar el elusivo coeficiente flexoeléctrico de cizalla, uno de los tres componentes independientes en los sistemas flexoeléctricos cúbicos.