Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: beyond standard density functional theory
Author:
Affiliation:
1. Sandia National Laboratories
2. Albuquerque
3. USA
4. Department of Physics and Astronomy
5. University of Nevada Las Vegas
6. Las Vegas
Abstract
The structural, mechanical and thermodynamic properties of 1 : 1 layered dioctahedral kaolinite clay, Al2Si2O5(OH)4, were investigated using density functional theory corrected for dispersion interactions. Good agreement is obtained with the recent experimental values reported for well-crystallized samples.
Publisher
Royal Society of Chemistry (RSC)
Subject
Inorganic Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2015/DT/C5DT00590F
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