Y、Mg_(3)Zn_(3)Y_(2)对Mg合金的强化作用:第一性原理研究  

Research on First-principles of Strengthening Effects of Y and Mg_(3)Zn_(3)Y_(2) on Mg Alloys

作　　者：岳彩霞[1] 赵晓峰 YUE Caixia;ZHAO Xiaofeng(Department of Equipment Manufacturing and Control,Hebei Chemical&Pharmaceutical Vocational and Technical College,Shijiazhuang 050026,China;Machinery Research Institute,Hebei Provincial Geological and Mineral Exploration and Development Bureau Land and Resources Exploration Center,Shijiazhuang 050000,China)

机构地区：[1]河北化工医药职业技术学院装备制造与控制系,河北石家庄050026 [2]河北省地质矿产勘查开发局国土资源勘查中心机械研究所,河北石家庄050000

出　　处：《新技术新工艺》2024年第5期28-33,共6页New Technology & New Process

基　　金：河北化工医药职业技术学院自然科学重点项目(YZ2023001)

摘　　要：利用第一性原理研究了Mg-Zn-Zr合金添加Y元素对其力学性能的影响,取Y/Zn摩尔比为0.5,研究了第二相化合物Mg_(3)Zn_(3)Y_(2)对Mg-Zn-Zr-Y合金力学性能的影响。研究结果显示,Mg-Zn-Zr、Mg-Zn-Zr-Y合金分别在应变约为0.19和0.21时,应力达到极大值,Mg-Zn-Zr-Y合金理想抗拉强度明显高于Mg-Zn-Zr合金。态密度和差分电荷密度分析结果显示,Mg-Y键有较强的共价性,导致Mg-Zn-Zr-Y合金的理想抗拉强度得到提高。计算得到Mg_(3)Zn_(3)Y_(2)的杨氏模量E为70.26 GPa,泊松比ν为0.261,柯西压力C_(12)-C_(44)<0,说明Mg_(3)Zn_(3)Y_(2)是脆性的且提高了Mg-Zn-Zr-Y合金的刚度。The effect of adding Y element on the mechanical properties of Mg-Zn-Zr alloy was studied using first-principles,the effect of the second phase compound Mg_(3)Zn_(3)Y_(2) on the mechanical properties of Mg-Zn-Zr-Y alloy was studied with a Y/Zn molar ratio of 0.5.The research results showed that the stress of Mg-Zn-Zr and Mg-Zn-Zr-Y alloys reaches its maximum at strains around 0.19 and 0.21 respectively.The ideal tensile strength of Mg-Zn-Zr-Y alloy was significantly higher than that of Mg-Zn-Zr alloy.The analysis results of density of states and differential charge density showed that Mg-Y bonds have strong covalence,which leaded to an improvement on the ideal tensile strength of Mg-Zn-Zr-Y alloy.The calculated Young’s modulus E of Mg_(3)Zn_(3)Y_(2) was 70.26 GPa and Poisson’s ratioνwas at 0.261,the Cauchy pressure C_(12)-C_(44)<0 indicated that Mg_(3)Zn_(3)Y_(2) was brittle and increased the stiffness of Mg-Zn-Zr-Y alloy.

关 键 词：MG合金 第一性原理 理想抗拉强度 第二相化合物 

分 类 号：TG146[一般工业技术—材料科学与工程]