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, Ir, K, La, Li, Pb, Pd, Pt, Mo, Na, Nb, Os, Rb, Re, Rh, Ru, Sc, Si, Sn, Sr, Ta, Tc, Ti, V, W, Y, Zn, Zr). These results are presented in the form of three publications (the first two are in print, and the third is nearing submission) co-authored with Gus Hart and Stefano Curtarolo.
| Identifer | oai:union.ndltd.org:BGMYU2/oai:scholarsarchive.byu.edu:etd-3563 |
| Date | 13 July 2010 |
| Creators | Taylor, Richard Hansen, II |
| Publisher | BYU ScholarsArchive |
| Source Sets | Brigham Young University |
| Detected Language | English |
| Type | text |
| Format | application/pdf |
| Source | Theses and Dissertations |
| Rights | http://lib.byu.edu/about/copyright/ |
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