First-principles calculations of properties of rare earth precipitates in Mg alloys.
Our interest is in strengthening Mg alloys by doping with rare earth (RE) elements. Due to the cost and effort required to comprehensively investigate the effect of every RE element independently, the scope of the problem lends itself to computational methods. Our approach is to examine the elastic and interfacial energy effect of having RE precipitates in the Mg matrix. The problem of examining those precipitates is complicated by the presence of f electrons in the rare earths. These electrons are highly localized in space, so accurate DFT descriptions of their properties lie at the heart of the computational challenge of investigating the design space of Mg-RE alloys.
A. Issa, J.E. Saal, C. Wolverton. (2014) Physical factors controlling the observed high-strength precipitate morphology in Mg-rare earth alloys. Acta Materialia 65, 240-250.
Education: B.S. in Materials Science, Lehigh University, 2009.
previous research: Electrical and optical properties of gold nano-particles in Lithium Borate glasses. .