From nano-mechanics to materials design: using first principles data to engineer high-performance materials and systems.

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Our research focuses on trying to understand the behaviour of engineering materials using simulations of their constituent atoms. The idea is that since materials are made of atoms, we should be able to model any material properties and behaviour from a sufficiently accurate model of the interactions between those atoms. The long-term goal is the ability to design and test new materials using the ``virtual laboratory'' of computer simulation, instead of the costly and time-consuming trial and error of experiments. ******Atomistic simulations present enormous challenges. The first is that there are a lot of atoms in any system on the scale of a typical “engineering” application. The second challenge is that the interactions between atoms are governed by the complex and computationally demanding laws of quantum physics. However, by carefully choosing systems of atoms to study, and by combining these insights with other modeling techniques, such simulations offer the opportunity to provide direct, accurate, atomic-scale input to understanding engineering materials.******In this research program, we will develop computer-simulation tools that address these challenges. While the tools we develop are versatile and broadly applicable in materials science, we apply them to three specific problems: (1) hydrogen embrittlement of metals, (2) The development of a new nanocomposite with potential use in transparent armor, and (3) a predictive model of the degradation of lubricants in service. ******Improving our understanding of these three specific problems has the potential to improve the lives of Canadians. For example, hydrogen embrittlement is a life-limiting phenomenon in critical parts of nuclear reactors, and as such our understanding can contribute to safer, more efficient energy production. Transparent armor that is lighter and more protective is important for the protection of our military personnel. Thirdly, our model of lubricant degradation may contribute to better tools for machine diagnostics, allowing for less wasted lubricant and less down-time of expensive equipment in Canadian industries. ******The broader, longer term impact of this research is the development of versatile tools for the "virtual laboratory", which will help future researchers, in Canada and around the world, to develop innovative materials for better performance. **