高熵合金设计与计算机模拟方法的研究进展

Research Progress on High-entropy Alloy Design and Computer Simulation

高熵合金突破了传统的合金设计理论,实现了材料的可合成、可分析、可控制,为合金的发展提供了新思路。高熵合金由于具有超强的耐腐蚀性能、极佳的耐磨性能、优异的抗辐射性能、良好的力学性能等特性,在工业领域具有广阔的应用前景。目前,对于高熵合金设计的研究还存在许多不足之处:(1)高熵合金的基础理论研究尚不完善。在固溶强化机制方面,由于高熵合金的组分众多,很难确定哪种组分是溶剂,哪种组分是溶质;在扩散机制方面,虽然实验已经证明高熵合金的扩散系数低于普通合金,但与吉布斯-安丹姆方程矛盾。这些问题给高熵合金的设计带来不确定性。(2)2011年美国提出了“材料基因组计划”。它是以第一性理论、加速分子动力学、热力学模型等理论,借助现有的信息技术模拟预测新材料性能,最后用实验证明的新材料研发方法。目前,高熵合金在工业应用上有很大的前景。因此,加大高熵合金的高通量计算,完善高熵合金的性能研究,具有重要的实际意义。自高熵合金的概念被提出以来,广大的科研工作者投身到高熵合金的研究工作之中,先后研究了传统高熵合金、难熔高熵合金和复合高熵合金等的组织结构、性能特点和制备工艺,为高熵合金的设计提供了大量的数据支持。此外,“混乱理论”、高熵合金设计参数、第一性原理等理论的提出进一步丰富了高熵合金的理论基础。本文介绍了高熵合金的基本理论和特点,重点论述了高熵合金的设计理论和方法。总结了高熵合金在热力学和动力学上的形成条件,并根据研究现状对高熵合金进行分类,分析了组分元素的种类和配比对高熵合金组织结构以及性能特点的影响,综述了高熵合金计算机模拟方法的基本理论和计算模型,总结了其在性能预测上的应用。最后展望了高熵合金设计的研究方向和发展前景。

The high-entropy alloy breaks through the traditional alloy design theory,which can realize the synthesis,analysis and control of the material, and provides a new idea for the development of the alloy. High-entropy alloys have broad application prospects in the industrial field due to their superior corrosion resistance,excellent wear resistance,excellent radiation resistance ,and good mechanical properties. Meanwhile,there are still many shortcomings in the design of high-entropy alloys:( 1) the basic theoretical research of high entropy alloys is not perfect. In terms of solid solution strengthening mechanism,due to the large number of components of the high entropy alloy,it is difficult to determine which component is a solvent and which component is a solute. In terms of the diffusion mechanism,although the experiment has proved that the diffusion coefficient of the high entropy alloy is lower than that of the ordinary alloy,it contradicts the Gibbs-Andm equation. These problems bring uncertainty to the design of high entropy alloys.( 2) In 2011,the United States proposed the " Materials Genome Initiative",which uses first principle,accelerated molecular dynamics,thermodynamic model,etc. to predict the performance of new materials by information technology simulation,and then proves them by experiment. At present,high-entropy alloys have great prospects in industrial applications. It is of great practical significance to increase the high-throughput calculation of high-entropy alloys and improve the performance of high-entropy alloys. Since the concept of high-entropy alloys was proposed,the vast number of scientific researchers have devoted themselves to the research work of high entropy alloys,and have researched the micro-structure,performance and preparation process of traditional high entropy alloys,refractory high-entropy alloys and composite high-entropy alloys,which provides a large amount of data for its component design. In addition," ch-aos theory",high entropy alloy design parameters,first principle,etc.further enrich its theoretical basis. High-entropy alloys break through the traditional alloy design concept and provide a new idea for the alloy development. The paper reviews the basic theories and characteristics of high-entropy alloys. The main contents are about the design theories and methods of high-entropy alloys. The formation conditions of high entropy alloys in thermodynamics and dynamics are summarized. According to the research status,the high-entropy alloy is classified,and component types and proportions’influence on the micro-structure and properties are summarized.The basic theories and calculation methods of high-entropy alloy computer simulation methods are reviewed,and its application in performance prediction is summarized. Finally,the research directions and development prospects of high-entropy alloy design theories and methods are prospected.