Density functional theory of heterogeneous nucleation and microstructure formation

异相成核和微观结构形成的密度泛函理论

• 批准号: 51340282
• 负责人: Professor Dr. Hartmut Löwen
• 金额: --
• 依托单位: Lehrstuhl II: Weiche Materie
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2007
• 资助国家: 德国
• 起止时间: 2006-12-31 至 2014-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/51340282?language=en
• 关键词: Density; functional; theory; heterogeneous; nucleation

Density functional theory of freezing will be employed as a microscopic theory for heterogeneous crystal nucleation and subsequent microstructure formation. Heterogeneous nucleation at external system boundaries and around fixed particles at prescribed positions will be determined and the subsequent growth into a solid microstructure will be calculated within dynamical density functional theory. The connection to phase field models which operate on larger length and time scales will be explored. Results will be compared to complementary approaches like computer simulations and experiments on colloidal suspensions.

密度泛函冷冻理论将被用作异质晶体成核和随后的微结构形成的微观理论。在外部系统边界和周围的固定粒子在规定的位置的非均质成核将被确定，并在动态密度泛函理论内计算到一个固体微结构的后续增长。将探讨在更大的长度和时间尺度上操作的相场模型的连接。结果将比较互补的方法，如计算机模拟和实验的胶体悬浮液。