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.
Highlights
Molecular modeling methods have been increasingly used in the past decade to simulate a wide range of materials and to evaluate their microscopic structure, physical, and thermodynamic properties
In this study we describe cation-O and the O-O interactions using a Buckingham function: Usr = Aexp(−r/ρ) − C/r6, where the exponential term describes the repulsive energy and the r6 term the longer range attraction
The value of kaolinite total lattice energy obtained is equal to –827.41650215 eV, primitive cell volume is 321.304389Å3. This result is near to energy values found in previous works [20]
Summary
Molecular modeling methods have been increasingly used in the past decade to simulate a wide range of materials and to evaluate their microscopic structure, physical, and thermodynamic properties. In other hand elastic properties of clay minerals are almost unknown, mainly because of the difficulty presented by the intrinsic properties Their small grain size makes it is impossible to isolate an individual crystal of clay large enough to measure acoustic properties [5]. The effective elastic properties of clays have been derived either by theoretical computation [6,7,8], by a combination of theoretical and experimental investigations on clay-epoxy mixture [9] or by empirical extrapolations from measurements on shales [10,11,12]. In this paper a tentative of junction between energetic and crystal properties of kaolinite is presented
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