Hierarchical First Principles Methods for the Design of Heterogeneous Solid-Solid Interfaces
Abstract
Heterogeneous solid-solid interfaces (SSIs) are critical to the performance of many technological materials, from catalysis, to electronics to magnetic devices and energy conversion and storage, The aim of this proposal is to develop a hierarchy of ab initio-based computational techniques for the study of heterogeneous SSIs, and validate these approaches through application in functional materials design. The focus is on ab initio-based methods, either direct ab initio electronic structure calculations or force-fields that are automatically fitted to ab initio calculations for each chemistry of interest dynamically. The target is to develop a suite of techniques that will allow the prediction of interfacial composition, and the probing of interfacial reactivity and ionic transport over larger time and length scales while maintaining transferability. We will validate these approaches through application on SSIs of importance in functional materials. Our model systems of choice are SSIs that exhibit substantial reactivity between the two materials, in particular, metal/chalcogenide and chalcogenide/chalcogenide systems that are of key importance in cutting edge all-solid-state rechargeable lithium-ion batteries. The success of this effort can potentially lead to the development of a portable energy storage technology that is safer and more energy dense than conventional lithium-ion batteries. More importantly, we also expect the techniques developed to be transferable to the study of other solid-solid interfacial systems, for example, in the rational design of interfaces with desired mechanical, electronic and other properties. Total funds requested from ONR: $510,000 Heterogeneous solid-solid interfaces (SSIs) are critical to the performance of many technological materials, from catalysis, to electronics to magnetic devices and energy conversion and storage, The aim of this proposal is to develop a hierarchy of ab initio-based computational techniques for the study of heterogeneous SSIs, and validate these approaches through application in functional materials design. The focus is on ab initio-based methods, either direct ab initio electronic structure calculations or force-fields that are automatically fitted to ab initio calculations for each chemistry of interest dynamically. The target is to develop a suite of techniques that will allow the prediction of interfacial composition, and the probing of interfacial reactivity and ionic transport over larger time and length scales while maintaining transferability. We will validate these approaches through application on SSIs of importance in functional materials. Our model systems of choice are SSIs that exhibit substantial reactivity between the two materials, in particular, metal/chalcogenide and chalcogenide/chalcogenide systems that are of key importance in cutting edge all-solid-state rechargeable lithium-ion batteries. The success of this effort can potentially lead to the development of a portable energy storage technology that is safer and more energy dense than conventional lithium-ion batteries. More importantly, we also expect the techniques developed to be transferable to the study of other solid-solid interfacial systems, for example, in the rational design of interfaces with desired mechanical, electronic and other properties. Total funds requested from ONR: $510,000
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Sep 26, 2018
- Source ID
- N000141612621
Entities
People
- Shyue Ping Ong
Organizations
- Office of Naval Research
- United States Navy
- University of California, San Diego