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Full-Text Articles in Physics
Carbon And Other Low-Z Materials Under Extreme Conditions, Jonathan T. Willman
Carbon And Other Low-Z Materials Under Extreme Conditions, Jonathan T. Willman
USF Tampa Graduate Theses and Dissertations
This work is focused on understanding material's behavior and response to extreme conditions. Under extreme conditions, which is categorized as regions of high pressures and temperatures in (P-T) space, materials can undergo multiple types of phase transitions as well as exhibit substantial damage as well as other exotic behaviors. By studying matter at these extreme conditions, we can elucidate a broad range of fundamental physics including a material's energetic, mechanical, and electronic responses. This thesis describes work that makes contributions to the growing body of knowledge within these subsets of condensed matter physics. In the first thrust, crystal structure prediction …
Development Of Interatomic Potentials For Large Scale Molecular Dynamics Simulations Of Carbon Materials Under Extreme Conditions, Romain Perriot
Development Of Interatomic Potentials For Large Scale Molecular Dynamics Simulations Of Carbon Materials Under Extreme Conditions, Romain Perriot
USF Tampa Graduate Theses and Dissertations
The goal of this PhD research project is to devise a robust interatomic potential for large scale molecular dynamics simulations of carbon materials under extreme conditions. This screened-environment dependent reactive empirical bond order potential (SED-REBO) is specifically designed to describe carbon materials under extreme compressive or tensile stresses. Based on the original REBO potential by Brenner and co workers, SED-REBO includes reparametrized pairwise interaction terms and a new screening term, which serves the role of a variable cutoff. The SED-REBO potential overcomes the deficiencies found with the most commonly used interatomic potentials for carbon: the appearance of artificial forces due …