Implementing workflows to study metal release from complex metal oxide surfaces | Poster Board #598

Complex Metal Oxides (CMOs) are commonly used materials in current battery technology as well as other energy-related applications. While the function of these materials has been optimized through targeted research, unanticipated problems arise when CMOs reach their end of life. Improper disposal of CMOs leads to aqueous metal release into the environment that negatively impacts the ecosystem. There is a need for new battery materials that maintain their utility, but do not damage the environment. This poses the question - how can materials modelling be accelerated to target both functionality and sustainability? The current approach to materials design is two-fold, including physics-based modelling, such as Density Functional Theory (DFT), and emerging methodologies in AI and machine learning (ML). However, to take advantage of ML technologies, one would need to be starting with a large set of accumulated DFT data to train a model. By leveraging workflows to manage high-throughput calculations, the process of accumulating these data can be expedited. The Materials Project has already extensively developed Python libraries that operate in conjunction with one another to be used in workflow design. Our approach in this work is to develop a workflow design using Pymatgen to generate structures, Atomate2 to manage calculations, and Fireworks to execute the workflows. By doing so, this will allow us to rapidly expand on our current data set to develop an ML model that will allow us to study a set of data spanning vast chemical spaces to identify trends that will inform materials design with the goal of optimizing both functionality and sustainability. The approach of physics-informed ML modeling to co-optimize function and sustainability would inform battery manufacturing by allowing us to identify affordable alternatives to expensive battery components, many of which are mined in politically unstable countries. Furthermore, using this approach would benefit society by providing more eco-friendly alternatives to current battery technology.