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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

<b>AB INITIO CALCULATIONS OF HIGH-PRESSURE PROPERTIES OF CERAMIC MATERIALS</b>

Chukwuma Ezenwata (19185754) 23 July 2024 (has links)
<p dir="ltr">Electronic structure calculations, specifically plane wave Density functional theory (DFT) in conjunction with data science resources on the nanoHUB platform, are a powerful tool for the study of materials at extreme conditions. nanoHUB’s resources for FAIR (Findable, Accessible, Interoperable and Reproducible) data and workflows accelerate research and sharing of results. With these combined resources we studied the high-pressure properties and stability of various ceramic materials, such as the polytypes of silicon carbides (SiC).</p><p dir="ltr">Silicon carbides are of interest for their exceptional mechanical strength, thermal stability and chemical resistance making them attractive for applications at extreme conditions. To understand the temperature- and pressure-induced phase transitions we studied the electronic structure, phonon dispersion and elastic constants of major synthesizable SiC polytypes as a function of pressure. In addition, we report on the elastic constants as a function of pressure for the main polymorphs. This DFT workflows are published online, not only enhances the reproducibility of findings, but can also accelerates the discovery and development of new material properties.</p>

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