AREA A: Electrochemical Energy Devices
Dramatic improvements in the energy and power storage capabilities of batteries and related electrochemical storage devices, as well as in the efficiency and robustness of energy conversion systems, are central to the Army's mission of vastly improved energy efficiency for soldiers in the field. Synthesis and processing of novel materials that can meet the requirements of today's Army, let alone future needs, requires vastly improved understanding not only of the traditional "bulk" but especially of the properties and behavior of materials on the nanometer length scale associated with defects and interfaces. Employing and developing novel, state-of-the-art multiscale modeling approaches, in this project we focus on virtual design and optimization of advance materials for Lithium Ion Batteries and Alkaline Fuel Cells. These systems are electrochemical in nature and hence are driven by reactions, structure and transport both within electrodes and electrolytes and at interfaces between electrolytes and electrodes.
AREA B: Hybrid Photonic Devices
The complexity of novel electronic, photonic and spintronic devices based on new generations of materials necessitates a development of increasingly sophisticated simulation tools that make possible to gain insight into new physical phenomena and to exploit them to enhance device functionalities and performance. In this project, we will focus on development of modeling tools that take into account the influence of defects (point and extended) on electrical and optical properties of materials. The developed tools will be used to facilitate the design of new generations of light and multi-spectral detectors that provide enhanced battlefield awareness to the soldier, high efficiency light emitters for illumination and bio-chemical threat detection, and to design and optimize energy efficient wide band gap power and radio frequency devices of critical interest to the Army.
AREA C: Heterogeneous Metamorphic Electronics
In this Area, we focus on the development and application of multiscale modeling tools for Electronic Structure and Transport in Layered 2D Heterostructures and Devices, Heterogeneous systems for Terahertz Electronics, and Thermal Transport in Heterogeneous Systems. We use adaptive multiscale simulation methods, coarse grain models, mesoscale dispersion models, and adaptive multiscale methods for discrete to mesoscale to continuum process modeling. Reduced design models will be developed for heterogeneous metamorphic electronics with multiscale simulation for material parameters. New codes will be developed and existing codes will be used.
AREA D: Cross-Cutting Themes
We have several crosscutting themes that will be essential to achieve the Army's goal of virtual design and optimization of novel electronic materials and devices. These crosscutting themes are areas/methodologies that are not specific to projects within Areas A-C, but rather can be applied to several projects within the entire research realm. These themes include ab-initio density functional theory (DFT) calculations that will be used as a starting point for all materials within the MSME program, extending current state-of-the-art multiscale modeling tools (e.g. coarse-graining) to the next generation of computing and simulation capabilities, and validation and verification (V&V) and uncertainty quantification (UQ) of simulations, codes, and materials.