第一性原理在固溶体研究中的应用现状

Application of First-principles Calculation in the Research of Solid Solution

材料工程中广泛应用的材料很大一部分是固溶体材料,固溶体掺杂元素的不同将导致其力学、电学、热学、磁学等性能以及化学性质的变化。通过第一性原理模拟计算可以快速优选掺杂方式,优化固溶体的性质,获得综合性能优越的固溶体。简单介绍了第一性原理在固溶体研究中的研究方法,主要综述了第一性原理在固溶体电子结构、稳定性、弹性常数、热力学和堆垛层错能量的应用现状。总结了第一性原理在固溶体研究中存在的问题,并提出了展望。

In the material engineering,most kinds of the applied materials are solid solution.Solid solution will change in mechanical,electrical,thermal,magnetic,and chemical properties due to different doping elements.Using the simulation calculation of first principles can preferentially select the doping method quickly,optimize the properties of solid solution and finally obtain solid solution with superior comprehensive performance.In this paper,the research methods of first principles in studying solid solution were introduced concisely.The application research statuses of first principles in electronic structure,stability,elastic constants,thermodynamics and stacking fault energy of solid solution was mainly reviewed.Finally,the existing problems of first principles in the studying of solid solution were summarized and the outlook was raised.