First Principles Computations of Second-Order Elastic Constants (SOEC) and Equations of State of Rutile TiO2
Abstract
First principles computations of second-order elastic constants (SOECs) and bulk moduli (B) are carried out by ELASTCON and equation of state (EOS) programs. Computational results of lattice parameters, elastic constants, and bulk moduli are obtained with a wide variety of potentials and a limited combination of basis sets and are compared with computational and experimental results by other researchers in the field. DFT hybrid potentials provided the best comparison with the experiment.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Sep 06, 2011
- Source ID
- 10.1155/2011/536183
Entities
People
- Ghous Narejo
- Warren F. Perger
Organizations
- Michigan Technological University
- Office of Naval Research