The Division of Materials Research and the Office of Cyberinfrastructure contribute funds to this award. It supports research, software development, and education in materials modeling, with an emphasis on the study of energy storage materials.
One of the goals of this work is to use state-of-the-art first principles simulation methods to study several solid electrolyte materials. While the use of solid electrolytes in commercial applications is currently limited, they will undoubtedly be adopted for some energy storage applications in the near future, due their desirable properties such as stability, durability, and safety advantages. The simulations in this study will be performed on materials composed of Li-P-O-N, Li-P-S, and their alloys in order to develop a complete picture of what local structures and stoichiometries can optimize ionic conductivity while still maintaining structural and chemical stability.
The second goal of this work is to improve the physical representation of electron interactions within various simulation techniques, which is especially important for materials containing localized orbitals, such as those typically found in cathode materials. This effort will be aimed at developing accurate and efficient implementations of orbital-dependent functional treatments of the exchange-correlation interactions in electronic structure codes.
The training of students for carrying out scientific research in general and for performing computational materials research in particular is an important part of the educational component of this project. Parts of the project are accessible to graduate as well as undergraduate students at a broad range of levels. This aspect will help in attracting new students to the field of computational materials science, in particular, minority students from the nearby Winston-Salem State University. Furthermore, the project is associated with several local and international collaborations that will extend its impact. This includes collaborations with several experimental groups at Wake Forest University and abroad, as well as with several other computational groups to extend simulation capabilities and to facilitate code development and dissemination.
NONTECHNICAL SUMMARY
The Division of Materials Research and the Office of Cyberinfrastructure contribute funds to this award. It supports research, software development, and education in materials modeling, with an emphasis on the study of energy storage materials. The development of energy storage technologies is one of the critical elements of a sustainable energy economy. In particular, advances in battery capacity, safety, and stability are needed to meet the projected energy storage needs. Basic research on materials which comprise energy storage devices, including a concerted effort in computer modeling, is key to achieving this goal. One of the goals of this work is to use state-of-the-art parameter-free simulation methods that are based on fundamental quantum mechanical principles to study several solid electrolyte materials. The simulations in this study will be performed on materials composed of lithium, phosphorous, oxygen, nitrogen, and sulfur to develop a complete picture of what types of arrangements and compositions can optimize conductivity while still maintaining structural and chemical stability. The second goal of this work is geared toward software development and computational tool building, via improving the physical representation of electron interactions within various simulation techniques for energy storage materials. This effort will be aimed at developing accurate and efficient implementations of electron interactions in various electronic structure codes.
The training of students for carrying out scientific research in general and for performing computational materials research in particular is an important part of the educational component of this project. Parts of the project are accessible to graduate as well as undergraduate students at a broad range of levels. This aspect will help in attracting new students to the field of computational materials science, in particular, minority students from the nearby Winston-Salem State University. Furthermore, the project is associated with several local and international collaborations that will extend its impact. This includes collaborations with several experimental groups at Wake Forest University and abroad, as well as with several other computational groups to extend simulation capabilities and to facilitate code development and dissemination.
