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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 …