CyberTraining: CIC: The Texas A&M University Computational Materials Science Summer School (CMS3)

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Advances in both hardware and software infrastructure are quickly making it possible to carry out realistic simulations of materials and materials phenomena that can lead to a better understanding of their behavior. Simulations constitute one of the key ingredients necessary to realize the Materials Genome Initiative (MGI), which calls for the reduction in time and resources necessary to develop the materials needed to enable potentially transformative technologies. To push the thriving field of Computational Materials Science (CMS) forward it is necessary to provide the next generation research workforce with a broad exposure to as many computational techniques as possible. This project brings together researchers in materials science and engineering, and in advanced cyber-infrastructure (CI) to establish the Computational Materials Science Summer School (CMS3) that aims to train graduate students and junior scientists and engineers in some of the most advanced and widely used computational materials science simulation tools. The training provided by CMS3 will equip participating students with the knowledge and skills necessary to push the frontiers of simulation-enabled materials research. Furthermore, CMS3 will contribute to MGI's mission of maintaining the Nation's overall economic competitiveness and security by training the scientists and engineers that will discover and develop the materials that will make technologies of national importance possible.This award leverages existing cyber-infrastructure to expand participation, including from underrepresented groups, through local and remote training. Expert instructors are selected from academic, domestic and international institutions, and national laboratories to cover three modules: continuum micromechanics, mesoscopic simulation and atomistic modeling, along with an overarching theme of data science. The school targets 20 on-site and up to 80 remote graduate and post-doctoral researchers, including industry participants. The activities of CMS3 are to (i) establish a CMS network among national laboratories and academic institutions to leverage the expertise of the CMS community at large in developing the next-generation workforce in materials research across multiple scales; (ii) develop a CMS curriculum, commensurate with a summer school format, that involves utilizing and supporting advanced CI for effective scale-up of a series of practica; (iii) organize shorter seed programs in specialized areas, such as dislocation dynamics, phase-field modeling and data-enabled materials science; (iv) integrate the theoretical foundations and practical training into the graduate curriculum and continuing education at Texas A&M University and elsewhere; and (v) introduce immersive visualization through virtual and augmented reality tools to help students with different backgrounds and learning styles interpret complex material data. Course material and software codes associated with this project not already disseminated by the original developers are maintained in a GitHub repository. This ensures that all released materials and packages are preserved to maintain historical context and broad access.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.