The Development of Empirical Potentials From First-Principles and Application to Al Alloys
Liu, Xiang-Yang
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https://hdl.handle.net/2142/82890
Description
Title
The Development of Empirical Potentials From First-Principles and Application to Al Alloys
Author(s)
Liu, Xiang-Yang
Issue Date
1997
Doctoral Committee Chair(s)
Adams, James B.
Department of Study
Materials Science and Engineering
Discipline
Materials Science and Engineering
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Engineering, Materials Science
Language
eng
Abstract
The segregation of Cu atoms at Al(110) $\Sigma 111$ and (001) $\Sigma$5 tilt grain-boundaries was studied. Cu atoms were found to segregate to asymmetric sites at the $\Sigma$11 boundary and form zig-zag planar aggregates at the interface. Segregation is dominated by atomic size and local hydrostatic stress. Cu atoms prefer to occupy the prime diffusion path sites at both grain-boundaries. Cu segregation raises that vacancy formation and diffusion activation energies at $\Sigma$11 grain boundaries.
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