Materials interfaces play a critical role in many areas of science and technology. The goal of this project is to advance the fundamental understanding of interface thermodynamics and investigate the effects of applied mechanical stresses, chemical composition, strong interface curvature other critical factors on interface properties. The existing formulations of interface thermodynamics will be extended to more general conditions, including solid-fluid interfaces in complex multicomponent systems subject to strongly non-hydrostatic stresses, incoherent and semi-coherent solid-solid interfaces, and strongly curved interfaces at the nano-scale. In all cases, new thermodynamic relations will be rigorously derived starting from the fundamental principles of thermodynamics and statistical mechanics. Atomistic computer simulations will be performed using large-scale molecular dynamics, Monte Carlo and other computational techniques. The goal of the simulations will be to verify the new thermodynamic relations and generate quantitative data for interface properties in specific materials systems. This work will provide a theoretical framework for the development of predictive models of phase nucleation, interface stability and other materials properties and phenomena. It will contribute to the knowledge basis enabling theoretical and computational discovery of new materials for a broad range of applications.

NON-TECHNICAL SUMMARY: Interfaces between different materials are ubiquitous and critically important in many natural phenomena and technological processes. This project will drastically advance the fundamental understanding of interfaces and provide new capabilities for computational prediction and discovery of new materials. The project is expected to impact several areas of materials science, physics, chemistry, biology and technology. It will enhance our ability to control many materials processes, ranging from the strengething of superalloys to the growth of nano-wires, to reactive wetting and self-assembly in nano-technology. The PI will enhance the broader impact of the project by organizing workshops and symposia on interdisciplinary topics highlighting interface thermodynamics across disciplines. Students will gain advanced expertise in statistical and continuum mechanics and high performance computing. The results of the project will be incorporated into graduate courses, student projects and high-school presentations.

Agency
National Science Foundation (NSF)
Institute
Division of Materials Research (DMR)
Application #
1308667
Program Officer
Lynnette D. Madsen
Project Start
Project End
Budget Start
2013-08-01
Budget End
2016-12-31
Support Year
Fiscal Year
2013
Total Cost
$300,000
Indirect Cost
Name
George Mason University
Department
Type
DUNS #
City
Fairfax
State
VA
Country
United States
Zip Code
22030