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Multi-Scale Computational Modeling Of Metal/Ceramic Interfaces, Abu Shama Mohammad Miraz
Multi-Scale Computational Modeling Of Metal/Ceramic Interfaces, Abu Shama Mohammad Miraz
Master's Theses
Multi-scale atomistic calculations were carried out to understand the interfacial features that dictate the mechanical integrity of the metal/ceramic nanolaminates. As such, first principles density functional theory (DFT) calculations were performed to understand the electronic and atomistic factors governing adhesion and resistance to shear for simple metal/ceramic interfaces, whereas molecular dynamics (MD) simulations were performed to observe the impact of interfacial structures, such as misfit dislocation network geometries and orientation relationships, on interfacial mechanical properties.
For the DFT investigation, we choose metals with different crystal structures, namely - Cu (fcc), Cr (bcc) and Ti (hcp) along with a variety of …
Multi-Scale Computational Modeling Of Metal/Ceramic Interfaces, Abu Shama Mohammad Miraz
Multi-Scale Computational Modeling Of Metal/Ceramic Interfaces, Abu Shama Mohammad Miraz
Doctoral Dissertations
Multi-scale atomistic calculations were carried out to understand the interfacial features that dictate the mechanical integrity of the metal/ceramic nanolaminates. As such, first principles density functional theory (DFT) calculations were performed to understand the electronic and atomistic factors governing adhesion and resistance to shear for simple metal/ceramic interfaces, whereas molecular dynamics (MD) simulations were performed to observe the impact of interfacial structures, such as misfit dislocation network geometries and orientation relationships, on interfacial mechanical properties.
For the DFT investigation, we choose metals with different crystal structures, namely - Cu (fcc), Cr (bcc) and Ti (hcp) along with a variety of …
Mechanical Behavior Of Cyclo-18 On Nickel And Copper Substrates, Reagan Michael Kraft
Mechanical Behavior Of Cyclo-18 On Nickel And Copper Substrates, Reagan Michael Kraft
Mechanical Engineering Undergraduate Honors Theses
Carbyne, an -hybridized allotrope of carbon, has been the subject of many studies recently due to its incredible mechanical properties and small size. More recently, another -hybridized allotrope known as cyclo-18, has gained interest. In this study, computational molecular dynamics will be used to determine the mechanical properties of cyclo-18. Peeling and shearing tests of the molecule will be conducted on nickel and copper, which are respectively active and less-active transition metals. Additionally, a carbyne chain of equal length will undergo the same tests on the copper substrate to compare the mechanical properties of the two. The results conclude that …