Date of Award
2010-01-01
Degree Name
Master of Science
Department
Mechanical Engineering
Advisor(s)
Jack F. Chessa
Abstract
Presented is an ab-initio Molecular Dynamics (MD) study, employing the Density Functional Theory (DFT), of the lattice parameter, thermal expansion coefficients and elastic constants of ZrB2, TiB2 and HfB2 as a function of temperature. The MD trajectories provide the equilibrium lattice parameters at finite temperatures, and the gradient of the energy from these equilibrium solutions is then used to calculate the components of the stiffness tensor. The results for ZrB2 are shown to agree well with reported experimental results for the lattice parameters and elastic constants as a function of temperature.
Language
en
Provenance
Received from ProQuest
Copyright Date
2010
File Size
112 pages
File Format
application/pdf
Rights Holder
Manny Gonzales
Recommended Citation
Gonzales, Manny, "An Ab-Initio Study of the Elastic Properties of Important Group IV Diborides at High Temperatures" (2010). Open Access Theses & Dissertations. 2686.
https://scholarworks.utep.edu/open_etd/2686
Included in
Atomic, Molecular and Optical Physics Commons, Materials Science and Engineering Commons, Mechanics of Materials Commons