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Full-Text Articles in Engineering
Design Of Multi-Principal Element Materials Using A Combination Of First-Principles Calculations And Machine Learning, Zhaohan Zhang
Design Of Multi-Principal Element Materials Using A Combination Of First-Principles Calculations And Machine Learning, Zhaohan Zhang
McKelvey School of Engineering Theses & Dissertations
Multiple-principal element materials, including alloys (MPEAs), oxides and other compounds combine several elements on a sub-lattice, which increases the configurational entropy and contributes to their thermodynamic stability. The vast combinatorial design space of multi-principal element materials gives rise to diverse microstructures and unprecedent combination of properties. It also poses a challenge—how to rapidly screen MPEAs with stability and properties for targeted applications. Furthermore, fundamental composition-structure-property relationships in MPEAs are currently missing. In this dissertation, I have used MPEAs as a representative system and investigated the role of chemical composition on their phase-stability and mechanical properties. With a combination of first-principles …
Novel Two-Dimensional Nanomaterials And Their Gas Sensing Properties, Haihui Pu
Novel Two-Dimensional Nanomaterials And Their Gas Sensing Properties, Haihui Pu
Theses and Dissertations
Graphene, an atomic thin two-dimensional (2D) material with C atoms arranged in a honeycomb lattice, has sparked an unprecedented research interest across various scientific communities since its initial mechanical isolation in 2004. The linear energy dispersion with respect to the momentum within 1 eV around the Fermi level at the high symmetric K (Dirac) points in the Brillouin zone renders graphene a wonder material for scientists. However, graphene’s semimetallic nature significantly limits its high-end applications, e.g., in digital logic circuits. Therefore, continued efforts in opening the band gap for graphene and in searching for novel 2D semiconducting materials are rewarding. …