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Full-Text Articles in Physics
Crystal Structure Prediction Of Materials At Extreme Conditions, Ashley S. Williams
Crystal Structure Prediction Of Materials At Extreme Conditions, Ashley S. Williams
USF Tampa Graduate Theses and Dissertations
The prediction of the structure of a crystal given only the constituent elements is one of the greatest challenges in both materials science and computational science alike. If one were to try to predict a novel crystal by brute force, meaning by arranging the atoms in every possible position of the unit cell and optimizing the geometry to find the energy minima of the potential energy surface, the amount of computer resources required to complete the calculation on the timescale of a few years would vastly exceed the currently installed computational capacity of the entire world. Fortunately, several methods have …
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 …