Kahl Gerhard, Löwen Hartmut
Institut für Theoretische Physik and Center for Computational Materials Science (CMS), Technische Universität Wien, Wiedner Hauptstraße 8-10, A-1040 Wien, Austria.
J Phys Condens Matter. 2009 Nov 18;21(46):464101. doi: 10.1088/0953-8984/21/46/464101. Epub 2009 Oct 27.
Density functional theory provides an ideal microscopic theory to address freezing and crystallization problems. We review the application of static density functional theory for the calculation of equilibrium phase diagrams. We also describe the dynamical extension of density functional theory for systems governed by overdamped Brownian dynamics. Applications of density functional theory to crystallization problems, in particular to heterogeneous crystal nucleation and subsequent crystal growth, are summarized. Heterogeneous nucleation at an externally imposed nucleation cluster is discussed in detail, in particular for a simple two-dimensional dipolar system. Finally the relation of dynamical density functional theory and the phase field crystal approach are outlined.
密度泛函理论为解决凝固和结晶问题提供了一种理想的微观理论。我们回顾了静态密度泛函理论在平衡相图计算中的应用。我们还描述了由过阻尼布朗动力学支配的系统的密度泛函理论的动力学扩展。总结了密度泛函理论在结晶问题中的应用,特别是在非均相晶体成核和随后的晶体生长方面的应用。详细讨论了在外部施加的成核簇处的非均相成核,特别是对于一个简单的二维偶极系统。最后概述了动力学密度泛函理论与相场晶体方法之间的关系。