Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 2 of 2
Full-Text Articles in Chemistry
Computational Design Of Two-Dimensional Transition Metal Dichalcogenide Alloys And Their Applications, John Douglas Cavin
Computational Design Of Two-Dimensional Transition Metal Dichalcogenide Alloys And Their Applications, John Douglas Cavin
Arts & Sciences Electronic Theses and Dissertations
The discovery of bronze as an alloy of copper and tin is arguably the earliest form of material design, dating back thousands of years. In contrast, two-dimensional materials are new to the 21st century. The research presented in this dissertation is at the intersection of alloying and two-dimensional materials. I specifically study a class of two-dimensional materials known as transition metal dichalcogenides (TMDCs). Because of the large number of transition metals, there are many combinations of TMDCs that can be alloyed, making experimental exploration of the phase space of possible alloys unwieldly. Instead, I have applied first-principles methods to study …
Investigating The Properties Of Superfluid He-4 Through Density Functional Calculations, Matthew Francis Dutra
Investigating The Properties Of Superfluid He-4 Through Density Functional Calculations, Matthew Francis Dutra
Doctoral Dissertations
We present a study of isotopically pure He-4 systems evaluated using helium density functional theory (He-DFT) with the intent of better understanding their ground state structural and energetic properties, particularly within the scope of singularly-doped helium droplets. We self-consistently solve for the density profiles and chemical potentials for a wide range of pure helium droplet sizes (up to 9500 atoms) via an imaginary time propagation method, and fit the resultant energetic data to a power law formula to be able to extrapolate values for even larger droplets. Subsequent calculations on singularly-doped droplets within the same size range yield accurate binding …