Computational materials science is a dynamic and rapidly developing field now viewed as essential for the characterization and creation of new materials. Together with high-resolution, high-precision experimental methods, computer simulation combined with information science is facilitating a materials revolution by enabling complex systems to be analyzed and designed from the nano-scale upwards. It thus has a vital role to play in addressing many pressing problems facing society in the areas of energy, health, environment, transport, and manufacturing. This symposium will focus on properties of newly developed materials based on a wide range of computational materials science methods spanning from the electronic and atomic levels to continuum models (including quantum-mechanical calculations, classical molecular dynamics, dislocation dynamics, phase-field modeling, and multiscale methods). Results from these methods will form the basis of lively and multifaceted discussions of materials phenomena such as electrical and thermal conductivities, ferroelectricity, magnetism, catalysis, optics, grain growth and sintering. Contributions relating to new computational techniques or the burgeoning field of materials informatics are particularly welcome.
1. Computational Materials Science
2. Materials Informatics and Materials Design
3. Grain Boundaries, Surfaces and Other Interfaces and Defects
4. Functional and Structural Materials (incl. Nanomaterials)
5. Electronic Structure and Atomistic Simulation Methods
6. Microsopic Continuum Matter Models and Multiscale Simulation Methods