Dr. Erich Wimmer, Materials Design’s Chief Technology Officer, recently presented an invited lecture on the “Industrial Value of Computational Materials Science” to the researchers in The Grossman Group, led by Professor Jeffery Grossman of the Massachusetts Institute of Technology.
Discovering and developing new materials has always had a significant impact on our culture and society. Requirements for new materials are ever-changing, and today, these may include efficiency of manufacture, safety and reliability, environmental friendliness, adherence to regulations, among many others. From early efforts of trial-and-error, the combination of current state-of-art experimental and computational capabilities, made possible by long-term public and private investments, brought us closer to addressing the “inverse problem” – creating materials with desired physical and mechanical properties on demand. The advancement of modern computational methods and affordability of computational resources have made computational materials science and its tools extremely valuable in addressing these requirements.
During the seminar, Dr. Wimmer shared how atomic-scale modeling and simulations can address requirements for calculation of specific properties of materials including steel, high-performance Ni-Cr alloys, Zr alloys, Li-ion battery constituents, polymer composites, and fluids. In the research projects considered, understanding the mechanisms of physical processes on the atomistic scale and prediction of properties resulted in accelerated innovation, better products and processes, and higher efficiency. Dr. Wimmer also emphasized the need for higher accuracy and better coupling in multi-scale models encompassing theoretical approaches, algorithms, and software implementations. After the seminar, MIT researchers also had an opportunity to share their experience with MedeA® and discuss how its usage helps to better organize their work and increase productivity.
MedeA features a unique integration of comprehensive structural databases, ab initio and forcefield methods coupled with a graphical user interface that facilitates model building, job submission and control, and analysis. It enables academic researchers to model each step during the research life cycle and allows them to understand the mechanism of physical processes. High-throughput and high-fidelity modeling enabled by MedeA provides guidance to screen large numbers of design options for materials before committing to experiments. This saves resources and maximizes productivity. To learn more about exciting research projects performed with MedeA, visit the “Resources” section of our website at https://www.materialsdesign.com/resources.