崔云峰,王文焱,谢敬佩,王爱琴,毛志平,高铭

• 1:河南科技大学材料科学与工程学院
• 2:有色金属新材料与先进加工技术省部共建协同创新中心
• 3:洛阳双瑞万基钛业有限公司

摘要(Abstract)：

基于分子动力学方法，对Cu/Al_2Cu/Al体系界面扩散过程进行了模拟研究。探讨了不同保温温度对Cu/Al_2Cu界面及Al/Al_2Cu界面扩散的影响，通过原子的均方位移和扩散系数对界面处原子的扩散行为进行分析，并通过径向分布函数和原子沿Z轴浓度分布对界面演变进行分析。结果表明：在Cu/Al_2Cu界面处，Cu原子能够深入扩散到Al_2Cu内部，而Al_2Cu在933 K及以上时才能在界面附近向Cu侧扩散。界面处过渡层的厚度随着保温温度的升高而增加，且过渡层逐渐向两侧扩展。在Al/Al_2Cu界面处，Al原子与Al_2Cu相互扩散的现象非常明显，Al层在扩散过程中有序结构被破坏，呈现出混乱的状态；Cu层能够保持较高的有序性，但在933 K及以上时，Cu层结构有序性逐渐被破坏，且界面附近Cu层原子的结构相较于纯Cu层更为混乱。

关键词(KeyWords)： 分子动力学;Cu;Al;Al_2Cu;界面扩散

Abstract:

Keywords:

基金项目(Foundation): 国家重点研发计划(2021YFB3701305)

作者(Author): 崔云峰,王文焱,谢敬佩,王爱琴,毛志平,高铭

DOI: 10.13289/j.issn.1009-6264.2023-0136

参考文献(References)：

• [1] 严浩.铜/铝复合材料研究与应用进展[J].世界有色金属，2022(6):171-173.YAN Hao.Research and application progress of copper/aluminum composites[J].World Nonferrous Metals,2022(6):171-173.
• [2] 刘国平，王渠东，蒋海燕.铜/铝双金属复合材料研究新进展[J].材料导报，2020,34(7):7115-7122.LIU Guo-ping,WANG Qu-dong,JIANG Hai-yan.New research progress on copper/aluminum bimetallic composites[J].Materials Reports,2020,34(7):7115-7122.
• [3] 邓宏权，余学涛，李宾.铜铝复合材料的发展及应用[C]//2018年中国铝加工产业年度大会，佛山，2018:987-994.DENG Hong-quan,YU Xue-tao,LI Bin.Development and application of copper/aluminum composites[C]//China Aluminum Processing Industry Annual Conference,Foshan,2018:987-994.
• [4] 刘帅洋，王爱琴，吕世敬，等.铜铝层状复合材料界面特性及深加工研究进展[J].材料导报，2018,32(5):828-835.LIU Shuai-yang,WANG Ai-qin,Lü Shi-jing,et al.Interfacial properties and further processing of Cu/Al laminated composite:A review[J].Materials Review,2018,32(5):828-835.
• [5] 黄华贵，叶丽芬，刘文文，等.Cu/Al固-液复合界面演化CLSM原位观察分析[J].热加工工艺，2015,44(24):127-130.HUANG Huan-gui,YE Li-fen,LIU Wen-wen,et al.In-situ observation on evolution of Cu/Al bonding interface in solid-liquid bonding by CLSM[J].Hot Working Technology,2015,44(24):127-130.
• [6] 张春祥，王守玉，骆俊廷.铸造-冷挤压成形铜包铝线工艺及微观组织[J].塑性工程学报，2010,17(4):23-26.ZHANG Chun-xiang,WANG Shou-yu,LUO Jun-ting.Fabrication technology and microstructure of aluminum/copper clad composites formed by casting-cold extrusion[J].Journal of Plasticity Engineering,2010,17(4):23-26.
• [7] 杨永顺，杨栋栋.铜铝复合板的加工方法及应用[J].热加工工艺，2011,40(12):107-110.YANG Yong-shun,YANG Dong-dong.Processing methods for copper and aluminum composite panels and its application[J].Hot Working Technology,2011,40(12):107-110.
• [8] 田捍卫，王爱琴，刘帅洋，等.铜铝层状复合材料的研究进展[J].材料科学与工程学报，2019,37(1):168-173.TIAN Han-wei,WANG Ai-qin,LIU Shuai-yang,et al.Research progress on copper-aluminum laminated composites[J].Journal of Materials Science and Engineering,2019,37(1):168-173.
• [9] 张俊鹏，黄华贵，燕猛，等.脉冲电流对铜热浸镀铝界面扩散行为的影响机理分析[J].燕山大学学报，2020,44(4):347-352.ZHANG Jun-peng,HUANG Hua-gui,YAN Meng,et al.Effect mechanism analysis of pulse current on interface diffusion behavior of copper hot dip aluminum plating[J].Journal of Yanshan University,2020,44(4):347-352.
• [10] 刘新华，付华栋，何兴群，等.Cu-Al复合材料连铸直接成形数值模拟研究[J].金属学报，2018,54(3):470-484.LIU Xin-hua,FU Hua-dong,HE Xing-qun,et al.Numerical simulation analysis of continuous casting cladding forming for Cu-Al composites[J].Acta Metallurgica Sinica,2018,54(3):470-484.
• [11] 王利华，乔刚.退火处理对铜铝复合材料扩散层组织和性能的影响[J].金属热处理，2013,38(12):68-71.WANG Li-hua,QIAO Gang.Effects of annealing on microstructure and mechanical properties of Cu/Al composite materials diffusion layer[J].Heat Treatment of Metals,2013,38(12):68-71.
• [12] 李晗嫣，陈文革，刘洁.热处理对Cu-Al复合界面显微组织结构与性能的影响[J].材料热处理学报，2017,38(7):63-70.LI Han-yan,CHEN Wen-ge,LIU Jie.Effect of heat treatment on microstructure and properties of Cu-Al composite interface[J].Transactions of Materials and Heat Treatment,2017,38(7):63-70.
• [13] 程明阳，王爱琴，毛志平，等.铜铝复合板界面组织与性能[J].河南科技大学学报(自然科学版),2017,38(1):10-14.CHENG Ming-yang,WANG Ai-qin,MAO Zhi-ping,et al.Interface microstructure and properties of Cu-Al composite plates[J].Journal of Henan University of Science and Technology (Natural Science),2017,38(1):10-14.
• [14] Geysermans P,Gorse D,Pontikis V.Molecular dynamics study of the solid-liquid interface[J].The Journal of Chemical Physics,2000,113(15):6382-6389.
• [15] 文玉华，朱如曾，周富信，等.分子动力学模拟的主要技术[J].力学进展，2003(1):65-73.WEN Yu-hua,ZHU Ru-zeng,ZHOU Fu-xin,et al.The main techniques of molecular dynamics simulation[J].Advances in Mechanics,2003(1):65-73.
• [16] 严六明，朱素华.分子动力学模拟的理论与实践[M].北京：科学出版社，2013.YAN Liu-ming,ZHU Su-hua.An Overview on Molecular Dynamics Simulation[M].Beijing:Since Press,2013.
• [17] Li C,Li D X,Tao X M,et al.Molecular dynamics simulation of diffusion bonding of Al-Cu interface[J].Modelling and Simulation in Materials Science and Engineering,2014,22(6):065013.
• [18] 钱相飞，郭巧能，杨仕娥，等.Cu/Al浇铸界面连接及拉伸性能的分子动力学模拟[J].中国有色金属学报，2020,30(12):2886-2900.QIAN Xiang-fei,GUO Qiao-neng,YANG Shi-e,et al.Molecular dynamics simulation of Cu/Al casting interface connection and tensile properties[J].The Chinese Journal of Nonferrous Metals,2020,30(12):2886-2900.
• [19] Mao A X,Zhang J P,Yao S C,et al.The diffusion behaviors at the Cu-Al solid-liquid interface:A molecular dynamics study[J].Results in Physics,2020(16):102998.
• [20] 韩雪杰，郭巧能，杨仕娥，等.温度和保温时间对铜/铝薄膜的界面扩散性能及力学性能影响的分子动力学模拟[J].热加工工艺，2019,48(14):102-107.HAN Xue-jie,GUO Qiao-neng,YANG Shi-e,et al.Molecular dynamics simulation of effect of temperature and holding time on interface diffusion performance and mechanical properties of copper/aluminum film[J].Hot Working Technology,2019,48(14):102-107.
• [21] Plimpton S.Fast parallel algorithms for short-range molecular dynamics[J].Journal of Computational Physics,1995,117(1):1-19.
• [22] Daw M S,Baskes M I.Semiempirical,quantum mechanical calculation of hydrogen embrittlement in metals[J].Physical Review Letters,1983,50(17):1285.
• [23] Cai J,Ye Y Y.Simple analytical embedded-atom-potential model including a long-range force for fcc metals and their alloys[J].Physical Review B,1996,54(12):8398.
• [24] Wang J Q,Shin S,Nobakht A Y,et al.Structural deformation and transformation of θ′-Al2Cu precipitate in Al matrix via interfacial diffusion[J].Computational Materials Science,2019,156:111-117.
• [25] Wei J,Xu C,Li P,et al.Molecular dynamics simulations of the diffusion characteristics on the Fe-W interfaces system[J].Fusion Engineering and Design,2020,159:111850.
• [26] Chen S Y,Wu Z W,Liu K X,et al.Atomic diffusion behavior in Cu-Al explosive welding process[J].Journal of Applied Physics,2013,113(4):044901.
• [27] 郑传幸.基于分子动力学的铜铝固液振动复合铸轧界面扩散机理研究[D].秦皇岛：燕山大学，2021.ZHENG Chuan-xing.Study on interface diffusion mechanism of Cu/Al solid-liquid vibration casting-rolling composite process based on molecular dynamics simulation[D].Qinhuangdao:Yanshan University,2021.
• [28] 谢军，吴卫东，叶成钢，等.Al/Cu薄膜真空扩散连接技术[J].强激光与粒子束，2004(5):607-610.XIE Jun,WU Wei-dong,YE Cheng-gang,et al.Vacuum diffusion bonding technique for Al/Cu thin films[J].High Power Laser and Part Icle Beams,2004(5):607-610.
• [29] 罗龙，王宝峰，李丽荣.铜/铝热轧扩散复合界面扩散的分子动力学模拟[J].热处理技术与装备，2011,32(2):55-60.LUO Long,WANG Bao-feng,LI Li-rong.Molecular dynamics simulation of diffusion behavior at the interface of hot rolling diffusion bonding of Cu/Al[J].Heat Treatment Technology and Equipment,2011,32(2):55-60.
• [30] 刘浩，柯孚久，潘晖，等.铜-铝扩散焊及拉伸的分子动力学模拟[J].物理学报，2007,56(1):407-412.LIU Hao,KE Fu-jiu,PAN Hui,et al.Molecular dynamics simulation of the diffusion bonding and tensile behavior of a Cu-Al interface[J].Acta Physica Sinica,2007,56(1):407-412.
• [31] Chen S D,Ke F J,Zhou M,et al.Atomistic investigation of the effects of temperature and surface roughness on diffusion bonding between Cu and Al[J].Acta Materialia,2007,55(9):3169-3175.
• [32] 林雪，于美杰，王成国，等.原子径向分布函数在材料结构研究中的应用[J].材料导报，2012,26(3):116-119.LIN Xue,YU Mei-jie,WANG Cheng-guo,et al.Applications of atomic radial distribution function on material structure[J].Materials Review,2012,26(3):116-119.
• [33] 李昶.Al-Cu体系扩散过程的分子动力学研究[D].南宁：广西大学，2014.LI Chang.Molecular dynamics simulations of diffusion for Al-Cu system[D].Nanning:Guangxi University,2014.
• [34] 韩雪杰.温度及层厚对铜/铝纳米薄膜拉伸性能影响的分子动力学研究[D].郑州：郑州大学，2018.HAN Xue-jie.Molecular dynamics simulation of the effect of temperature and layer thickness on the tensile property of Cu/Al nanoscale film[D].Zhengzhou:Zhengzhou University,2018.

文章评论(Comment)：