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材料导报  2023, Vol. 37 Issue (4): 21040034-5    https://doi.org/10.11896/cldb.21040034
  金属与金属基复合材料 |
Zn对Al-Mg-Si合金时效析出相稳定性影响的第一性原理研究
余瑞1,2,3, 张永安1,2,3,*, 李亚楠1,2,3, 李锡武1,2,3, 李志辉1,3, 闫丽珍1,2,3, 温凯1,2,3, 熊柏青1,3
1 有研科技集团有限公司有色金属材料制备加工国家重点实验室,北京 100088
2 有研工程技术研究院有限公司, 北京 101407
3 北京有色金属研究总院,北京 100088
Effects of Zn on the Stability of the Aging Precipitates in Al-Mg-Si Alloys by First Principles Calculations
YU Rui1,2,3, ZHANG Yong'an1,2,3,*, LI Yanan1,2,3, LI Xiwu1,2,3, LI Zhihui1,3, YAN Lizhen1,2,3, WEN Kai1,2,3, XIONG Baiqing1,3
1 State Key Laboratory of Non-ferrous Metals and Processes, GRINM Group Co., Ltd., Beijing 100088, China
2 GRIMAT Engineering Institute Co., Ltd., Beijing 101407, China
3 General Research Institute for Nonferrous Metals, Beijing 100088, China
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摘要 6000 系Al-Mg-Si合金综合力学性能优良,具有比强度高、成型性能好、焊后表面质量高、耐腐蚀性好等特点,目前已经广泛应用于制造汽车车身板材。该系合金为可热处理强化合金,可以通过提高合金的时效响应速度,使合金在时效过程中获得尽可能大的强度提升。目前常用的措施是在合金中添加少量的Zn元素来促进时效析出,但Zn对合金时效析出相稳定性的影响却尚不明确。因此,本工作主要采用第一性原理计算的方法,计算了添加Zn的Al-Mg-Si合金中可能形成的Mg-Si相(包括Mg-Si GP区、β″相)和Mg-Zn相(包括Mg-Zn GP区、η′相)的晶格常数、形成焓。其中Mg2Si1Al3、Mg2Si3Al6、AlMg4Si6、Mg1Si1四种可能的Mg-Si GP区晶胞的形成焓从大到小为Mg2Si1Al3、 Mg2Si3Al6、AlMg4Si6、Mg1Si1,均低于Mg-Zn相的形成焓,说明Mg1Si1结构的GP区最稳定,且在添加少量Zn元素的Al-Mg-Si合金中很难形成Mg-Zn相。随后又进一步计算了Zn原子在Mg1Si1 GP区和峰时效态析出相β″相中掺杂前后的晶格常数、形成焓、电子态密度,结果表明Zn原子的掺杂能够降低Mg-Si GP区和β″相的形成焓并提高其共价键强度,从而可能促进时效过程中Mg-Si GP区和β″相的形成,提高合金的时效响应速度。
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余瑞
张永安
李亚楠
李锡武
李志辉
闫丽珍
温凯
熊柏青
关键词:  Al-Mg-Si合金  第一性原理计算  时效析出相  形成焓  电子态密度    
Abstract: Al-Mg-Si alloys are widely used in automobiles due totheir sufficient strength, high surface quality after welding and excellent corrosion resistance. As a series of heat-treatable alloys, Al-Mg-Si alloys' strength can be improved as much as possible by increasing the aging response rate. At present, Zn is generally added to the alloys to promote the aging precipitation, but the effects of Zn on the stability of the aging precipitates are still unclear. Thus, the lattice constants and formation enthalpies of possible Mg-Si phases (including Mg-Si GP zones, β″ phase) and Mg-Zn phases (including Mg-Zn GP zones, η′ phase) in Al-Mg-Si alloys with Zn added were calculated using first-principles calculation. The results reveal that the formation enthalpies of the four possible structures of Mg-Si GP-zones are in the order of Mg2Si1Al3> Mg2Si3Al6> AlMg4Si6> Mg1Si1, which are all lower than that of Mg-Zn phases, indicating that the Mg1Si1 structure is the most stable one, and it is difficult to form Mg-Zn phases in Al-Mg-Si alloys containing Zn element. Furthermore, the lattice constant, formation enthalpy, and electronic density of states of Zn atoms before and after doping in the Mg1Si1 GP region and the peak-aged precipitated phase β″ phase were calculated. The results showed that the doping of Zn can reduce the formation enthalpies of Mg-Si GP-zones and β″ phase, and increase the width of pseudoband gap. The formation of GP-zones and β″ phase during the aging stage of Al-Mg-Si alloys is promoted due to the improved stability of the structures. As a result, the aging hardening response of the alloys is improved.
Key words:  Al-Mg-Si alloy    first-principles calculations    aging precipitate    formation enthalpy    density of states
出版日期:  2023-02-25      发布日期:  2023-03-02
ZTFLH:  TG146.2  
基金资助: 国家重点研发计划(2016YFB0300802)
通讯作者:  * 张永安,教授级高级工程师。1994年7月大连理工大学材料系本科毕业,1997年同校硕士研究生毕业,同年进入北京有色金属研究总院工作;2004年11月毕业于北京有色金属研究总院,获工学博士学位,同年晋升教授级高级工程师。现任有色金属材料制备加工国家重点实验室主任。主要从事先进铝合金材料与制备加工技术的应用基础研究工作。获国际、国内授权发明专利30项、实用新型专利8项;累计发表文章240余篇,其中被SCI/EI收录150余篇。zhangyongan@grinm.com   
作者简介:  余瑞, 2018年毕业于武汉理工大学,获工学学士学位。2021年毕业于北京有色金属研究总院,获工学硕士学位。主要研究方向为微量合金元素对汽车车身板用Al-Mg-Si合金时效析出的影响。
引用本文:    
余瑞, 张永安, 李亚楠, 李锡武, 李志辉, 闫丽珍, 温凯, 熊柏青. Zn对Al-Mg-Si合金时效析出相稳定性影响的第一性原理研究[J]. 材料导报, 2023, 37(4): 21040034-5.
YU Rui, ZHANG Yong'an, LI Yanan, LI Xiwu, LI Zhihui, YAN Lizhen, WEN Kai, XIONG Baiqing. Effects of Zn on the Stability of the Aging Precipitates in Al-Mg-Si Alloys by First Principles Calculations. Materials Reports, 2023, 37(4): 21040034-5.
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http://www.mater-rep.com/CN/10.11896/cldb.21040034  或          http://www.mater-rep.com/CN/Y2023/V37/I4/21040034
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