基于第一性原理的5083铝合金第二相理化性质研究  

Study on the Physical and Chemical Properties of the Second Phase of 5083 Aluminum Alloy Based on the First Principles Calculation

作　　者：许磊 方志杰[1] 付向辉 李江宇 汪育晶 黄文辉 

机构地区：[1]广西科技大学机械与汽车工程学院,广西 柳州 [2]广西广投柳州铝业股份有限公司,广西 柳州

出　　处：《材料科学》2024年第5期679-687,共9页Material Sciences

摘　　要：为揭示5083合金第二相对合金性能影响机理,本文采用相图计算的方式,研究了5083合金中潜在的第二相种类及数量,并在此基础上,通过量子力学计算的方法,系统探究了合金中潜在各相的弹性常数以及与α-Al基体间费米能差值等理化性质。研究结果表明合金中潜在第二相主要有β-Al3Mg2、Al6Mn、T-AlCuMgZn、E-AlCrMgMn、Mg2Si、Al3M_Do22及Al3Fe,其体模量从大到小排布顺序为Al3Ti、Al6Mn、Al3Fe、E-AlCrMgMn、T-AlCuMgZn、Mg2Si及β-Al3Mg2,剪切模量亦类同,除Mg2Si与β-Al3Mg2互换位置。合金中与α-Al基体腐蚀电位差异大小排布顺序为Mg2Si、Al3Fe、Al6Mn、T-AlCuMgZn、E-AlCrMgMn、β-Al3Mg2以及Al3Ti,各相与α-Al基体间形成微腐蚀电池能力依次减弱。This study investigates the impact of the second phase on the properties of 5083 alloy by employing phase diagram calculations to analyze the types and quantities of the second phase present. Utilizing quantum mechanics calculations, the elastic constants of potential phases in the alloy and the Fermi energy difference between the alloy and the α-Al matrix were examined. The findings reveal that the predominant second phases in the alloy consist of β-Al3Mg2, Al6Mn, T-AlCuMgZn, E-AlCrMgMn, Mg2Si, Al3M_Do22, and Al3Fe. The bulk modulus ranking from highest to lowest are Al3Ti, Al6Mn, Al3Fe, E-AlCrMgMn, T-AlCuMgZn, Mg2Si, and β-Al3Mg2, with a similar trend observed for the shear modulus, except for Mg2Si and β-Al3Mg2 switching positions. The difference in corrosion potential between the phases and the α-Al matrix follows the order of Mg2Si, Al3Fe, Al6Mn, T-AlCuMgZn, E-AlCrMgMn, β-Al3Mg2, and Al3Ti. The ability to form micro-corrosion cells between each phase and the α-Al matrix gradually diminishes.

关 键 词：5083铝合金 第二相 相图计算 第一性原理计算 

分 类 号：TG1[金属学及工艺—金属学]