基于第一性原理的金属表面电子束合金化改性研究

面对材料在实际应用中的高性能需求，对材料的改性成为研究趋势，表面合金化是材料改性方法之一，即在不影响基体材料综合性能的前提下，提高合金表面某些性能。仅依靠实验方法进行合金成分设计会消耗大量的时间和精力，而基于第一性原理的计算方法可有效预测出合金化元素的种类、含量等参量对材料物理、化学等性能的影响，为合金的成分设计提供指导，而准确模拟合金的晶体结构是需要解决的关键问题。本项目选择部分有代表性的元素作为合金化元素，利用电子束技术进行表面合金化处理，针对表面物理性能进行第一性原理计算模拟，探讨非平衡态条件下晶体材料的表面合金化和强化机制，以此为依据调整实验参数，为实际应用中合金化的设计提供必要的理论依据，拓展材料表面改性研究领域，跨学科探索材料物理机制。

In the face of high performance requirements of materials in practical applications, the modification of materials has become a research trend. Surface alloying is one of the methods of material modification, which is to improve some properties of the alloy surface without affecting the comprehensive properties of the matrix material. Only rely on experimental method for alloy composition design consumes a lot of time and energy, and based on first principles calculation method can effectively predict the kinds of alloying element content and the influence of parameters on the material physical and chemical properties. For the alloy composition design to provide guidance, and accurate simulation of the alloy crystal structure is a key problem need to solve. The project chooses some representative elements as alloying elements, using the technology of electron beam surface alloying treatment, in view of the surface physical properties of first principles calculation simulation, discussed under the condition of nonequilibrium surface alloying and strengthening mechanism of crystal materials, based on adjusting the experimental parameters, for the practical application of alloying provide necessary theoretical basis for the design of the expanding research field, the material surface modification of interdisciplinary exploration material physical mechanism.