Date of Award


Document Type

Open Access Master's Thesis

Degree Name

Master of Science in Materials Science and Engineering (MS)

Administrative Home Department

Department of Materials Science and Engineering

Advisor 1

Yu Wang

Committee Member 1

Stephen Kampe

Committee Member 2

Walter W. Milligan


The First Principles Density Functional Theory study is conducted on BCC Co-Al based solid solution which obeys Vegard’s law. Chemical bond energies are calculated beyond 1NN interactions as second-nearest-neighbor and third-nearest-neighbor chemical bond energy values are significant and contribute to the total energy of the alloy. Elastic energy developed in the alloys due to the atomic radius misfit between solute and solvent atoms is also considered. Effects of atomic ordering on 1NN, 2NN, and 3NN chemical ordering energies and lattice parameters are investigated.