M13: Modeling interface and grain boundary phenomena in energy materials

Belongs to:
TopicM: Modelling and Simulation

The latest generation of energy materials are multicomponent and multiphase systems, which contain complex interfaces and grain boundaries. Interfaces and grain boundaries govern the functionality of materials through various processes arranging from atomistic to continuum scales. For instance, change in equilibrium configuration (atomic sites and bonding environment) across an interface or a grain boundary affects band gap, local electronic structure, local strain, and segregation of defects and impurities. Interface degradation, e.g. mechanical delamination or changes in electrostatic potential, can hinder ion diffusion or lead to charge confinement and separation, which can be beneficial or detrimental depending on their energy application. Hence, study of realistic interfaces and grain boundaries is a crucial feature for achieving high performance energy systems. Often, acquiring in-depth insights of interfaces and grain boundaries from experimental techniques are very difficult. However, thanks to advancements in computational methods, interfacial properties and processes can be understood on a fundamental level using theoretical studies, making the prediction and design of interfaces in energy materials more efficient.

The symposium aims to highlight recent developments and challenges of modelling of grain boundary and interface phenomena in materials for energy storage and conversion including photovoltaic absorbers, batteries, piezoceramics, catalysts and thermoelectrics.  These theoretical approaches for solving complicated interface-related problems in these fields share common features. This symposium provides an interdisciplinary platform for discussions, exchanging viewpoints and developing future collaborations.