CAREER: Ionic and Thermal Transport Properties of Complex Oxides from First Principles

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NON-TECHNICAL SUMMARYIonic and thermal transport phenomena are ubiquitous in the chemical, biological and physical sciences. For example, the movement of heat or ions plays a crucial role in the efficiency, lifetime, and cost of many important technologies, such as high-power electronics, batteries, and jet engines. However, despite the importance of these processes to many technologies, understanding how the ionic and thermal transport properties of materials depend on the way their atoms are arranged is very challenging. This impedes our understanding of the properties of existing materials and hinders the design of new materials with enhanced properties. This CAREER award supports theoretical and computational research and education that aims to use computers to predict and understand the ionic and thermal transport properties of materials. In particular, the PI will elucidate the atomic-scale factors that determine how quickly ions can move through materials. This knowledge is critical to the design of more efficient energy devices, since the power delivered by batteries and fuel cells is largely determined by the rate at which ions can be inserted and extracted from the electrodes and transported through the electrolyte. The research team will also focus on the connection between a material's crystal structure and its ability to transport heat. Thermal properties of materials are important in many applications, including e.g. microelectronics (where heat needs to be transported away as efficiently as possible) and thermal barrier coatings, which protect the structural components of gas-turbine engines from excessive heat. The PI will use a combination of symmetry principles, simple crystal chemical models and large-scale quantum mechanical computations to develop the fundamental understanding that would allow the design of new materials with tailored thermal properties.The educational component of this CAREER award has two goals. The first is to engage the general public and promote a more inclusive image of science by upending the popular stereotypes associated with scientists and their work. To achieve this goal, the PI will conduct public outreach in Austin highlighting stories and contributions of scientists that may be less well known to the general public. Such direct public outreach should allow the PI to portray the work of scientists in a way that is more engaging and realistic than what is normally encountered on television or film. The second educational goal is focused on developing a set of computational exercises to teach key materials science concepts to undergraduate engineering students in a more effective way. Computational skills are vital for engineering graduates entering the workforce, as engineering and manufacturing businesses increasingly rely on computational approaches in many areas of product development. By working in close collaboration with experts in materials informatics and undergraduate education, the PI will integrate computational materials and materials informatics research with this education initiative to equip engineering students with the skills they will need to succeed in the modern engineering workforce. TECHNICAL SUMMARYThis CAREER award supports theoretical and computational research that will unravel the microscopic mechanisms of ionic and thermal transport in the complex oxides materials family. The PI will use a combination of symmetry principles, simple crystal chemical models and first-principles calculations to uncover the fundamental knowledge that will facilitate the rational design of materials with tailored transport properties. First-principles techniques are crucial for the discovery of new ideas and insights into the ionic and thermal transport properties of materials because mechanistic details are typically not available from experiments alone. This research program will address several open questions related to the ionic and thermal transport properties of complex oxides. These include (i) the effects of dimensionality and atomic disorder on ionic transport in layered oxides, (ii) the strong coupling between specific structural distortions and ionic transport and the control of these distortions (and hence transport properties) in oxide thin-films through epitaxial strain, (iii) the role of electron-lattice interactions in reducing (lattice) thermal conductivity and (iv) the origin of the anomalously low thermal conductivity observed in some ferroelectric oxides. The educational component of this CAREER award has two goals. The first is to engage the general public and promote a more inclusive image of science by upending the popular stereotypes associated with scientists and their work. To achieve this goal, the PI will conduct public outreach in Austin highlighting stories and contributions of scientists that may be less well known to the general public. Such direct public outreach should allow the PI to portray the work of scientists in a way that is more engaging and realistic than what is normally encountered on television or film. The second educational goal is focused on developing a set of computational exercises to teach key materials science concepts to undergraduate engineering students in a more effective way. Computational skills are vital for engineering graduates entering the workforce, as engineering and manufacturing businesses increasingly rely on computational approaches in many areas of product development. By working in close collaboration with experts in materials informatics and undergraduate education, the PI will integrate computational materials and materials informatics research with this education initiative to equip engineering students with the skills they will need to succeed in the modern engineering workforce.