A set of techniques scientists call "ab initio" methods, which are derived from the fundamental laws of physics with minimal assumptions and approximations, has become a critical tool in the study and design of materials. With computing advances and software innovations, the automation of high-throughput ab initio calculations has, in particular, heralded an explosion of computed data for a large variety of materials. However, these high-throughput efforts are limited to specific properties. In contrast, materials interfaces, one of the fastest growing research areas in materials science and engineering, are showing an increasing relevance in many areas of materials applications such as catalysis and electronics. This project will develop a software framework that enables novel high-throughput interface materials investigations and design. The developed software platform will expand the genome of materials by including the computed interfacial properties of interface materials. This community-based software can potentially become a critical component of the Materials Genome Initiative and serve not just the large and diverse materials research community, but also the physics and chemistry communities. Besides featuring heavily in existing and planned courses taught by the Principal Investigators in their home institutions, the proposed framework will facilitate the training of undergraduates and graduates in the ab initio methodologies in other institutions as well. This project will also conduct public outreach activities to increase awareness of the importance of sustainable software development for data-driven interface materials science.
The project will develop necessary workflow management, error correction schemes, and systematic analysis tools to support ab initio studies of thermodynamics, kinetics, diffusion, and electronic property of interface materials including hetero-structures and grain boundary. It targets developmental efforts on three key focus areas of great interest to interface materials science: (i) Ab initio thermodynamics of surfaces and interfaces; ii) Advanced methods for materials kinetics and diffusion at materials interfaces; and iii) Automated algorithms for structural construction of grain boundary and post data-processing and analysis. In doing so, this project will greatly expand the suite of interfacial materials properties that are amenable to a high-throughput ab initio treatment, paving the way for materials investigations and design in a broad spectrum of technological applications, including energy generation and storage, catalysis and electronics. In addition, by interfacing with classical-mechanics simulation codes, this framework will bridge the gap between the ab initio and classical force-field approach, which is expected to significantly advance the high-throughput simulations of materials interfaces.
This award by the Advanced Cyberinfrastructure Division is jointly supported by the NSF Directorate for Mathematical and Physical Sciences (Division of Materials Research and Office of Multidisciplinary Activities).
