Doctoral Dissertations
Date of Award
5-2017
Degree Type
Dissertation
Degree Name
Doctor of Philosophy
Major
Mathematics
Major Professor
Tim P. Schulze
Committee Members
Steven Wise, Kenneth Stephenson, Yanfei Gao
Abstract
Continuum models in computational material science require the choice of a surface energy function, based on properties of the material of interest. This work shows how to use atomistic bond-counting models and crystal geometry to inform this choice. We will examine some of the difficulties that arise in the comparison between these models due to differing types of truncation. New crystal geometry methods are required when considering materials with non-Bravais lattice structure, resulting in a multi-valued surface energy. These methods will then be presented in the context of the two-dimensional material graphene in a way that correctly predicts its equilibrium shape.
Recommended Citation
Krumwiede, Tim Ryan, "Surface Energy in Bond-Counting Models on Bravais and Non-Bravais Lattices. " PhD diss., University of Tennessee, 2017.
https://trace.tennessee.edu/utk_graddiss/4474
Included in
Engineering Physics Commons, Numerical Analysis and Computation Commons, Other Materials Science and Engineering Commons