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Full-Text Articles in Physical Sciences and Mathematics
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 …
Computational Discovery Of Energetic Polynitrogen Compounds At High Pressure, Brad A. Steele
Computational Discovery Of Energetic Polynitrogen Compounds At High Pressure, Brad A. Steele
USF Tampa Graduate Theses and Dissertations
High-nitrogen-content energetic compounds containing multiple N-N bonds are an attractive alternative towards developing new generation of environmentally friendly, and more powerful energetic materials. High-N content translates into much higher heat of formation resulting in much larger energy output, detonation pressure and velocity upon conversion to large amounts of non-toxic, strongly bonded N2 gas. This thesis describes recent advances in the computational discovery of group-I alkali and hydrogen polynitrogen materials at high pressures using powerful first-principles evolutionary crystal structure prediction methods. This is highlighted by the discovery of a new family of materials that consist of long-sought after all-nitrogen N􀀀 5 …