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Application Of Multi-Scale Computational Techniques To Complex Materials Systems, Mujan N. Seif Jan 2023

Application Of Multi-Scale Computational Techniques To Complex Materials Systems, Mujan N. Seif

Theses and Dissertations--Chemical and Materials Engineering

The applications of computational materials science are ever-increasing, connecting fields far beyond traditional subfields in materials science. This dissertation demonstrates the broad scope of multi-scale computational techniques by investigating multiple unrelated complex material systems, namely scandate thermionic cathodes and the metallic foam component of micrometeoroid and orbital debris (MMOD) shielding. Sc-containing "scandate" cathodes have been widely reported to exhibit superior properties compared to previous thermionic cathodes; however, knowledge of their precise operating mechanism remains elusive. Here, quantum mechanical calculations were utilized to map the phase space of stable, highly-faceted and chemically-complex W nanoparticles, accounting for both finite temperature and chemical …


Tailoring Texture, Microstructure, And Shape Memory Behavior Of Niti Alloys Fabricated By L-Pbf-Am, Sayed Ehsan Saghaian N.E. Jan 2021

Tailoring Texture, Microstructure, And Shape Memory Behavior Of Niti Alloys Fabricated By L-Pbf-Am, Sayed Ehsan Saghaian N.E.

Theses and Dissertations--Mechanical Engineering

Laser Powder Bed Fusion (L-PBF) is one of the most promising Additive Manufacturing (AM) methods to fabricate near net-shape metallic materials for a wide range of applications such as patient-specific medical devices, functionally graded materials, and complex structures. NiTi shape memory alloys (SMAs) are of great interest due to a combination of unique features, such as superelasticity, shape memory effect, high ductility, work output, corrosion resistance, and biocompatibility that could be employed in many applications in automotive, aerospace, and biomedical industries. Due to the difficulties with traditional machining and forming of NiTi components, the ability to fabricate complex parts, tailor …