Theoretical Study of Kaolinite Structure;Energy Minimization and Crystal Properties

• 作者: Mohamed Salah Karmous
• 来源期刊: 纳米科学与工程(英文)
• 学科: 化学
• 关键词: KAOLINITE GULP Energy CRYSTAL PROPERTIES CALCULATION ELASTICITY
• 年，卷（期）: 2011,（2）
• 页码范围: 62-66
• 页数: 5页
• 分类号: O6

摘要

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.