TITLE:
Theoretical Study of Kaolinite Structure; Energy Minimization and Crystal Properties
AUTHORS:
Mohamed Salah Karmous
KEYWORDS:
Kaolinite, GULP, Energy, Crystal Properties, Calculation, Elasticity
JOURNAL NAME:
World Journal of Nano Science and Engineering,
Vol.1 No.2,
June
29,
2011
ABSTRACT: Computational energy minimization techniques have been used to study the structure and crystal properties of kaolinite. The full elastic tensors of the sheet silicates of clay have been derived with first-principles calculations based on density functional theory. All calculations were performed using GULP program.