First principles computations of second-order elastic constants (SOEC) and equations of state of rutile TiO < inf> 2
Document Type
Article
Publication Date
11-24-2011
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. Copyright © 2011 Ghous Narejo and Warren F. Perger.
Publication Title
Physics Research International
Recommended Citation
Narejo, G.,
&
Perger, W.
(2011).
First principles computations of second-order elastic constants (SOEC) and equations of state of rutile TiO < inf> 2 .
Physics Research International.
http://doi.org/10.1155/2011/536183
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/12679