Fe-25Mn合金的力学性能和电子结构的第一性原理计算  

Mechanical Properties and Electronic Structure of Fe-25Mn Alloy From First-principles Theory Calculation

作　　者：代永娟[1] 刘帅帅 谭永军 王敏[2] 任杰[3] DAI Yongjuan;LIU Shuaishuai;TAN Yongjun;WANG Min;REN Jie(School of Materials Science and Engineering,Hebei University of Science and Technology,Shijiazhuang 050018,China;School of Information Science and Engineering,Hebei University of Science and Technology,Shijiazhuang 050018,China;School of Sciences,Hebei University of Science and Technology,Shijiazhuang 050018,China)

机构地区：[1]河北科技大学材料科学与工程学院,河北石家庄050018 [2]河北科技大学信息科学与工程学院,河北石家庄050018 [3]河北科技大学理学院,河北石家庄050018

出　　处：《热加工工艺》2020年第18期56-59,共4页Hot Working Technology

基　　金：国家自然科学基金资助项目(51674096,51874117);河北省科技计划自筹经费项目(18211045);河北省自然科学基金项目(E2019208432)。

摘　　要：以Fe-25Mn合金为基础添加不同的合金元素,可获得具有优良力学性能的孪晶诱导塑性钢。通过基于密度泛函理论的第一性原理平面波超软赝势方法计算了Fe-25Mn合金的晶格常数、力学性能、电子结构。结果表明:Fe-25Mn合金满足力学稳定性条件,可稳定存在;该合金具有微弱的磁性,总磁距为1.192 hbar。电荷密度则主要集中在Mn原子和离Mn原子最近的Fe原子,Fe原子和Mn原子的分波态密度有明显共振,这说明了Fe-Mn原子之间结合较好。TWIP steels were prepared by adding different alloy elements based on Fe-25 Mn alloy, which have excellent mechanical properties. The lattice constants, mechanical properties and electronic structures of Fe-25 Mn alloy were calculated based on the first principle of density functional theory. The results indicate that Fe-25 Mn alloy satisfies the condition of mechanical stability and can exist stably. The alloy has weak magnetism and the total magnetic moment is 1.192 hbar. The charge density concentrates on Mn atoms and the nearest Fe atoms from Mn atoms. The partial states density of the Fe and Mn atom has an obvious resonance, indicating that Fe-Mn atom binds well.

关 键 词：Fe-25Mn合金 电子结构 力学性能 第一性原理计算 

分 类 号：TG142.13[一般工业技术—材料科学与工程]