Atomistic simulations of Nanoscale Oxides and Oxide Interfaces

PI Name: 
Subramanian Sankaranarayanan
PI Email:
Argonne National Laboratory
Allocation Program: 
Allocation Hours at ALCF: 
120 Million
Research Domain: 
Materials Science

Oxides are chemical compounds that contain oxygen and are important to many sciences and applications. Everyday examples include aluminum oxide on aluminum foils and iron oxide (rust). Nanoscale oxides (oxide materials and substances on the order of 10-9 meters have emerged to be of great interest in a wide range of problems including applications ranging from energy conversion to catalysis. The synthesis of oxides is important for controlling the functionality of the oxide material and one of the approaches to tune oxides at room temperature involves the use of an electric field to stimulate oxide growth. This project supports computational research utilizing atomistic simulations such as classical molecular dynamics (MD) with ReaxFF force field to demonstrate the potential of electrical field application for ceramics processing. This integrated simulation-experimental protocol will determine the way that electrical field application affects the transport processes during oxidation, oxide growth, sintering and how these can be exploited in practical processes and applications. The knowledge acquired can impact the ceramics’ processing field, in particular, the design of oxide ceramics and their interfaces that have enhanced microstructural, mechanical and electrical properties compared to their counterparts processed through alternative methods will allow effective integration of electrical field applying techniques into novel processing routes tailored towards customized fabrication of materials.