Prediction and Study of Binary Alloys Using First-Principles Methods

Prediction and Study of Binary Alloys Using First-Principles Methods

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 pra...

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Main Author: Taylor, Richard Hansen, II
Format: Others
Published: BYU ScholarsArchive 2010
Subjects:
alloys
first-principles
magnesium
Astrophysics and Astronomy
Physics
Online Access:https://scholarsarchive.byu.edu/etd/2564
https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=3563&context=etd
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spelling ndltd-BGMYU2-oai-scholarsarchive.byu.edu-etd-35632021-09-01T05:01:59Z Prediction and Study of Binary Alloys Using First-Principles Methods Taylor, Richard Hansen, II 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. 2010-07-13T07:00:00Z text application/pdf https://scholarsarchive.byu.edu/etd/2564 https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=3563&context=etd http://lib.byu.edu/about/copyright/ Theses and Dissertations BYU ScholarsArchive alloys first-principles magnesium Astrophysics and Astronomy Physics
collection NDLTD
format Others
sources NDLTD
topic alloys
first-principles
magnesium
Astrophysics and Astronomy
Physics
spellingShingle alloys
first-principles
magnesium
Astrophysics and Astronomy
Physics
Taylor, Richard Hansen, II
Prediction and Study of Binary Alloys Using First-Principles Methods
description 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.
author Taylor, Richard Hansen, II
author_facet Taylor, Richard Hansen, II
author_sort Taylor, Richard Hansen, II
title Prediction and Study of Binary Alloys Using First-Principles Methods
title_short Prediction and Study of Binary Alloys Using First-Principles Methods
title_full Prediction and Study of Binary Alloys Using First-Principles Methods
title_fullStr Prediction and Study of Binary Alloys Using First-Principles Methods
title_full_unstemmed Prediction and Study of Binary Alloys Using First-Principles Methods
title_sort prediction and study of binary alloys using first-principles methods
publisher BYU ScholarsArchive
publishDate 2010
url https://scholarsarchive.byu.edu/etd/2564
https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=3563&context=etd
work_keys_str_mv AT taylorrichardhansenii predictionandstudyofbinaryalloysusingfirstprinciplesmethods
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