The Development of Empirical Potentials From First-Principles and Application to Al Alloys

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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Materials Science and Engineering

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2015

Author dc:creator

• Liu, Xiang-Yang

Contributors dc:contributor

• Adams, James B.

• Engineering, Materials Science

Language dc:language

eng

Identifier

(MiAaPQ)AAI9812684

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/82890