First -Principles Prediction of Thermodynamics and Ordering in Metallic Alloys
Zarkevich, Nikolai Andreevich
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https://hdl.handle.net/2142/80498
Description
Title
First -Principles Prediction of Thermodynamics and Ordering in Metallic Alloys
Author(s)
Zarkevich, Nikolai Andreevich
Issue Date
2003
Doctoral Committee Chair(s)
Johnson, Duane D.
Department of Study
Physics
Discipline
Physics
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Physics, Condensed Matter
Language
eng
Abstract
After that we construct a grand-canonical cluster expansion for the hcp Al-Ag and perform ground-state search and Monte Carlo simulations to determine the metastable hcp Ag-Al phase diagram. We predict a new equilibrium hcp AgAl ground state with zero-energy domain boundary defects. From thermodynamic results, we discuss the precipitate structure and composition in Al-rich Al-Ag alloys and explain the experimental TEM data.
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