Phase field modeling of phase patterns and domain structures in functional nano-composite films

提出的研究的目的是开发一套计算模型，可用于分析和设计的纳米复合自组装结构的薄膜。自组装纳米复合薄膜是一类具有独特性能的新型材料。不同类型的这种薄膜可以具有不同的特殊性能：其中一些可以用作具有非常高的抗断裂性的超硬涂层，而另一些可以提供独特的电或磁性能。存在这样的系统，其中具有铁磁和铁电（铁电材料可以保持电极化，类似于保持磁化的铁磁材料）性质的部件之间的相互作用可以产生在单个部件中无法获得的效果，诸如对电场的磁响应或对磁场的电响应。具有独特性质的不同组合的薄膜可用于广泛的不同应用中。在自组装纳米复合膜的结构中由不同组分形成的图案对组分之间以及膜与基底之间的弹性相互作用敏感。可以通过控制影响弹性相互作用的不同因素来控制这种模式。本研究的第一个目标是开发一个计算模型，可以预测的条件下，不同类型的图案的纳米复合材料的结构可以产生。关于模式的信息很重要，因为不同的模式将产生不同的属性。研究的第二部分将解决纳米复合材料中的组分图案与其电和/或磁性能之间的关系问题。域结构的模型将使我们能够预测不同模式的功能行为之间的差异。一起开发的计算模型将使我们能够预测的条件下，薄膜的最佳性能可以生产。

The purpose of the proposed research is to develop a set of computational models that can be used for the analysis and design of thin films with nano-composite self-assembling structures. The self-assembling nano-composite films are a new group of materials with unique properties. Different types of such films can have different special properties: some of them can be used as ultra hard coatings with a very high fracture resistance, while others can provide unique electrical or magnetic properties. There are systems wherein the interaction between the components with ferromagnetic and ferroelectric (a ferroelectric material can maintain electric polarization similarly to a ferromagnetic material maintaining magnetization) properties can produce effects that cannot be obtained in individual components, such as a magnetic response to an electric field or an electric response to a magnetic field. Thin films with different combinations of unique properties can be used in a wide range of different applications. The pattern formed by different components in the structure of a self-assembling nano-composite film is sensitive to elastic interactions between components and between the film and substrate. It is possible to control this pattern by controlling different factors affecting elastic interactions. The first goal of this research is to develop a computational model that can predict the conditions under which different types of patterns in the structure of nano-composites can be produced. The information about the pattern is important because different patterns will produce different properties. The second part of the research will address the problem of the relationship between the component pattern in a nano-composite and its electric and/or magnetic properties. Models of the domain structure will allow us to predict the difference between the functional behavior of different patterns. Together the developed computational models will allow us to predict the conditions under which thin films with the optimum properties can be produced.