The research objective of this Faculty Early Career Development (CAREER) award is to elucidate the fundamental nanoscale and mesoscale mechanisms associated with microstructure development and evolution during vapor deposition, through combined use of atomistic and phase-field simulations. Historically, models for microstructure development during vapor deposition are formulated via extensive experimentation and materials characterization. These phenomenological models do not consider atomic or mesoscale material behavior and thus cannot predict microstructure development in complex heterophase material systems, such as alumina. In this work, atomistic simulations will be used to provide an understanding of the role of ion flux on phase evolution and to compute interface energies between solid metastable phases in alumina. This information will be incorporated into a phase-field model and used to study phase formation and evolution in alumina thin films during simulated physical vapor deposition conditions.
Physical vapor deposition is selected as the application of interest in this CAREER proposal because of its broad relevance across a diverse range of science and engineering disciplines. This proposal strives for a predictive model of microstructure formation during vapor deposition; such a model will allow industry to refine process conditions in a simulation environment rather than through extensive experimentation and materials characterization. This research plan is integrated with education and outreach activities designed to inspire future generations of young men and women to pursue science, technology, engineering and math (STEM). A partnership is proposed with local Boy and Girl Scout organizations to create opportunities for Boy and Girl Scouts to earn merit badges or project award patches in STEM related fields.