CAREER: A Multiscale Framework for Crystalline Defects in 2-Dimensional Materials

University Of North Carolina At Charlotte, Charlotte NC

Investigators

Abstract

Two-dimensional (2D) materials such as graphene are structures that have thickness on the atomic scale (one atom thick in the case of graphene) which have revolutionized many fields in materials science and nanotechnology. Currently, little is known about the mathematical formulation to systematically study these 2D few-layered structures, or about multiscale modeling to reliably quantify how defects affect materials properties. The overarching goal of this project is to develop constitutive mathematical models and computational tools to provide a fundamental understanding of defect mechanisms and their influence on mechanical and electronic properties and to help the control and design of defects inside 2D materials. This research lies at the intersection of multiple disciplines, and the purpose of the project is to bridge the computational and theoretical gaps to meet the modeling demands. The educational goal of this project is to motivate next generation of students to participate in STEM study and to seek a STEM career. This project focuses on the development of a new and quantitative coupling framework for defective 2D systems in the following specific directions: (1) introduce computational schemes to cross the length scales for thin structures, employ mathematical tools to identify sharp coupling conditions, and establish comprehensive error estimates which allow defects in the analyses, (2) develop new interface absorbing conditions to minimize wave reflection for modeling fracture propagation, establish a posteriori error analysis for the adaptivity of computation, (3) investigate time-accelerated schemes to study thermally-activated defects, and (4) develop constitutive mathematical models and computational tools to study the essential impacts of defects on the electronic properties. The computational tools and the developed methodology can also be applied to a wide range of physical and science problems. Computational open-source software will be developed to contribute to the advancement of nanomaterial research and technology. For the educational component, this project will provide a research and outreach platform to prepare and train students for interdisciplinary research and to disseminate knowledge of a range of educational levels from K-12 students to young postgraduate researchers and to the general public in the U.S. Successful completion of this project will also greatly facilitate the mission and goals of encouraging students from middle school student to graduate to pursue a STEM career by a variety of outreaching activities. 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.