Physical Sciences and Mathematics Commons^™

Prediction And Study Of Binary Alloys Using First-Principles Methods, Richard Hansen Taylor Ii

Theses and Dissertations

The utility of first-principles methods in the study and prediction of binary alloys is showcased by three detailed studies. In particular, the T = 0K cluster expansion methodology in conjunction with finite temperature statistical modeling by a Monte Carlo method is used to study two systems of practical interest, Mg-Li (magnesium-lithium) and Rh-W (rhodium-tungsten). Also, an empirically-informed, high-throughput approach to crystal structure prediction is shown by a study of the Pt$_8$Ti (the Pietrokowsky phase) phase and a broad and detailed analysis of binary Mg-X phases in 39 systems (X=Ag, Al, Au, Ca, Cd, Cu, Fe, Ga, Ge, Hf, Hg, In, …