基于特殊准随机结构模型的顺磁性奥氏体相的第一性原理研究  

First-principles study of paramagnetic austenite phase based on SQS model

作　　者：胡宇豪 魏然[1,2,3] 侯廷平[1,2,3] 林恒福[1,2,3] 王红鸿 吴开明[1,2,3] Hu Yuhao;Wei Ran;Hou Tingping;Lin Hengfu;Wang Honghong;Wu Kaiming(State Key Laboratory of Refractories and Metallurgy,Wuhan University of Science and Technology,Wuhan 430081,China;Hubei Collaborative Innovation Center for Advanced Steel,Wuhan University of Science and Technology,Wuhan 430081,China;College of Science,Wuhan University of Science and Technology,Wuhan 430065,China)

机构地区：[1]武汉科技大学省部共建耐火材料与冶金国家重点实验室,湖北武汉430081 [2]武汉科技大学高性能钢铁材料及其应用省部共建协同创新中心,湖北武汉430081 [3]武汉科技大学理学院,湖北武汉430065

出　　处：《武汉科技大学学报》2021年第5期335-339,共5页Journal of Wuhan University of Science and Technology

基　　金：国家自然科学基金资助项目(51601135,51971165,U20A20279).

摘　　要：利用特殊准随机结构(special quasi-random structure,SQS)模拟顺磁性奥氏体相,基于密度泛函理论的第一性原理,使用VASP软件计算了无磁性和顺磁性fcc Fe结构的磁矩、平衡晶格常数及空位形成能,并与前人的实验值和模拟计算值进行对比。结果显示,相较于传统的无磁性模拟方法而言,利用SQS模型模拟顺磁性奥氏体相不仅能体现出单个铁原子的磁性特点,并且计算得到的空位形成能和晶格常数与实验值有着更好的一致性,由此可见,利用SQS模型构建顺磁性奥氏体相是可行的。In the paper,the special quasi-random structure(SQS)was applied to simulate the paramagnetic state of austenite phase.Aided by the density functional theory based on first-principles,the magnetic moment,equilibrium lattice constant and vacancy formation energy of non-magnetic and paramagnetic fcc Fe structures were calculated by using VASP software,and the results were compared with the previous experimental values and the calculated values by simulation.The results show that compared with the traditional non-magnetic simulation method,the use of the SQS model to simulate the paramagnetic austenite phase can not only reflect the magnetic characteristics of a single iron atom but also promise better consistency of the calculated vacancy formation energy and lattice constant with the previous experimental values.It is feasible to use the SQS model to construct the paramagnetic austenite phase.

关 键 词：奥氏体 顺磁性 特殊准随机结构 第一性原理 晶格常数 空位形成能 

分 类 号：TG142[一般工业技术—材料科学与工程]