Please consider attending the following: MATERIALS ENGINEERING SEMINAR "Atomistic Simulations and Microscopic Experiments: To Understand Nanoscale Composition Control" By Chang-Eun Kim Purdue MSE Ph.D. Final Exam Advisor: Professor David F. Bahr ABSTRACT In this dissertation, the possibility of using the quantum mechanics calculation in combination with experimental result is explored, in order to explain experimentally observed phenomena in materials science problems. A series of published works in this theory-experiment combinatory approach will be introduced. The topics include the phase stability of Sb2O4, surface instability of MgB2, the interplay of diffusion and mechanical strengthening effect in multilayer, and latest findings of the syntheses of metallic nano-foams. The theory-experiment combinatory approach has proven to be useful in various materials science problems. The phase transformation trajectory of the Sb2O4 polymorphs, the surface reconstruction pathways of MgB2(0001), and diffusion kinetics of Cr-Cu dilute alloy system are calculated by the density functional theory coupled with the nudged elastic band method. Finally, the syntheses of Cu and Cu-Ni alloy nano-foams are reported, detailing their microstructure and morphology characterized by electron microscopies. The potential application of the theory-experiment combinatory approaches in the nano-foam synthesis is further discussed toward better understanding of the structure-property relations of the metallic nano-foams. Date: Wednesday, July 11, 2018 Time: 9:00 A.M. Place: ARMS 1028