李爽,王文焱,张飞扬,崔云峰,谢敬佩,王爱琴,朱晓龙,高铭

• 1:河南科技大学材料科学与工程学院
• 2:河南省钨钼材料数字成型工程研究中心
• 3:有色金属新材料与先进加工技术省部共建协同创新中心

摘要(Abstract)：

铜铝层状复合材料在固液复合铸轧成型时，固态铜与液态铝在接触面发生界面反应生成的金属间化合物容易引发晶界脆性、晶间裂纹或弹性畸变致使其开裂而失效。因此，一个强而稳定的界面对于整个复合材料的结构强度至关重要。为深入了解界面金属间化合物的化学键合、晶体结构及稳定性，利用第一性原理对Cu-Al层状复合材料中常见的金属间化合物Al_4Cu_9、Al_2Cu、AlCu开展了热力学性能、力学性能和电子结构的相关计算。有效生成热数值表明，扩散初始阶段Al_2Cu相将在界面处最先生成，待Al_2Cu初生相形成后，将依次生成Al_4Cu_9、AlCu。Al_2Cu、Al_4Cu_9和AlCu均符合力学稳定性标准，对比它们的B/G值、泊松比和硬度，3种金属间化合物均为脆性相，其中Al_2Cu的脆性最大且硬度最高。通过对能带、态密度和Mulliken布居进行分析，发现金属键在Al_2Cu和AlCu化学键中具有更强的离子性特征，而在Al_4Cu_9化学键中具有更强的共价性特征，使得Al和Cu原子之间的相互作用更紧密，稳定性更强。

关键词(KeyWords)： Cu-Al层状复合材料;生成焓;结合能;电子结构;力学性能

Abstract:

Keywords:

基金项目(Foundation): 国家重点研发计划(2021YFB3701300)

作者(Author): 李爽,王文焱,张飞扬,崔云峰,谢敬佩,王爱琴,朱晓龙,高铭

DOI: 10.13289/j.issn.1009-6264.2024-0144

参考文献(References)：

• [1] 孙建波，周建溢，焦玉凤.Cu/Al复合材料界面组织与性能的研究进展[J].铜业工程，2023(5):25-35.SUN Jian-bo,ZHOU Jian-yi,JIAO Yu-feng.Research progress of interfacial microstructure and properties of Cu/Al composites[J].Copper Engineering,2023(5):25-35.
• [2] Abbasi M,Karimi T A,Salehi M.Growth rate of intermetallic compounds in Al/Cu bimetal produced by cold roll welding process[J].Journal of Alloys and Compounds,2001,319:233-241.
• [3] Lee K,Kwon Y N.Solid-state bonding between Al and Cu by vacuum hot pressing[J].Transactions of Nonferrous Metals Society of China,2013,23:341-346.
• [4] Fu X,Wang R,Zhu Q,et al.Effect of annealing on the interface and mechanical properties of Cu-Al-Cu laminated composite prepared with cold rolling[J].Materials,2020,13(2):369.
• [5] Liu Y S,Wang Q A,Lu J S,et al.High-performance Cu/Al laminated composites fabricated by horizontal twin-roll casting[J].Materials Science and Engineering Technology,2018,49(10):1213-1223.
• [6] Chen Y,Wang A,Liu S,et al.Coupling effects of matrix and interface on synergetic deformation behaviors of Cu/Al composite plates[J].Materials Research Express,2019,6(12):1265a3.
• [7] Song H,Hao X X,Mu X W,et al.Effect of pulse current-assisted colling on the interface bonding strength and microstructure of Cu/Al laminated composite[J].Metals,2020,10(11):1555.
• [8] Chang D,Wang P,Zhao Y.Effects of asymmetry and annealing on interfacial microstructure and mechanical properties of Cu/Al laminated composite fabricated by asymmetrical roll bonding[J].Journal of Alloys and Compounds,2020,8(15):2453.
• [9] Ma H,Ren K,Xiao X,et al.Growth characterization of intermetallic compounds at the Cu/Al solid state interface[J].Materials Research Express,2019,6(10):6544.
• [10] Xu H,Liu C,Silberschmidt V,et al.Behavior of aluminum oxide,intermetallics and voids in Cu-Al wire bonds[J].Acta Materialia,2011,59(14):5661-5673.
• [11] 沈黎.铝-铜、钢-铝层状金属复合材料的界面反应研究[D].昆明：昆明理工大学，2002.SHEN Li.Study on interfacial reactions of aluminum-copper and steel-aluminum layered metal composites[D].Kunming:Kunming University of Science and Technology,2002.
• [12] 赵鸿金，王达，秦镜，等.铜/铝层状复合材料结合机理与界面反应研究进展[J].热加工工艺，2011,40(10):84-87.ZHAO Hong-jin,WANG Da,QIN Jing,et al.Research progress on bonding mechanism and interface reaction of Cu/Al laminated composite[J].Hot Working Technology,2011,40(10):84-87.
• [13] 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 Reports,2018,32(5):828-835.
• [14] 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.
• [15] 冉小杰，周露.Cu/Al界面研究进展[J].材料导报，2020,34(S1):366-369.RAN Xiao-jie,ZHOU Lu.Research progress of Cu/Al interface[J].Materials Reports,2020,34(S1):366-369.
• [16] 吴少鹏，周蕾，蔡晓兰，等.铜铝系中金属间化合物形成机制的研究现状[J].昆明理工大学学报(自然科学版),2021,46(5):1-8.WU Shao-peng,ZHOU Lei,CAI Xiao-lan,et al.Research status of formation mechanism of intermetallic compounds in copper-aluminum system[J].Journal of Kunming University of Technology (Natural Science Edition),2021,46(5):1-8.
• [17] Zhou S H,Napolitano R E.Phase stability for the Cu-Zr system:First-principles,experiments and solution-based modeling[J].Acta Materialia,2010,58(6):2186-2196.
• [18] Wen B,Zhao J,Bai F,et al.First-principle studies of Al-Ru intermetallic compounds[J].Intermetallics,2008,16(2):333-339.
• [19] 蒋淑英，李世春.Al/Cu系金属间化合物价电子结构计算与界面反应预测[J].材料热处理学报，2014,35(8):213-218.JIANG Shu-ying,LI Shi-chun.Valence electron structure calculation and interface reaction prediction of Al/Cu system[J].Transactions of Materials and Heat Treatment,2014,35(8):213-218.
• [20] Li L X,Wang Y H,Sun M H,et al.First principles study on interface optimization mechanism of Cu-Al composite plate and strip by vibration cast-rolling technology[J].Composite Interfaces,2021,28(12):1189-1201.
• [21] Zhang D L,Wang J,Kong Y,et al.First-principles investigation on stability and electronic structure of Sc-doped θ′/Al interface in Al-Cu alloys[J].Transactions of Nonferrous Metals Society of China,2021,31(11):3342-3355.
• [22] 王兰兰，黄福祥，高恩强，等.C-Ce系化合物相结构稳定性的第一性原理研究[J].重庆理工大学学报(自然科学),2016,30(4):46-52.WANG Lan-lan,HUANG Fu-xiang,GAO En-qiang,et al.The first-principle study on phase stability of C-Ce intermetallic compounds[J].Journal of Chongqing University of Technology (Natural Science),2016,30(4):46-52.
• [23] Campisano S,Costanco E,Scaccianoce F.Growth kinetics of θ-phase in Al-Cu thin-film bilayers[J].Thin Solid Films,1978,52(1):97-101.
• [24] Vandenberg J,Hamm R.An insitu X-ray study of phase formation in Cu-Al thin-film couples[J].Thin Solid Films,1982,97(4):313-323.
• [25] Gershinskii A,Fomin B,Cherepov E,et al.Investigation of diffusion in Cu-Al thin-film system[J].Thin Solid Films,1977,42(3):269-275.
• [26] Kidson G V.Some aspects of the growth of diffusion layers in binary systems[J].Journal of Nuclear Materials,1961,3(1):21-29.
• [27] Pretorius R,Vredenberg A M,Saris F W,et al.Prediction of phase formation sequence and phase-stability in binary metal-aluminum thin-film systems using the effective heat of formation rule[J].Journal of Applied Physiology,1991,70(7):3636-3646.
• [28] 田捍卫，王爱琴，谢敬佩，等.铜铝复合板铸轧工艺优化及实验分析[J].材料导报，2019,33(10):1706-1711.TIAN Han-wei,WANG Ai-qin,XIE Jing-pei,et al.Optimization of cast-rolling process of copper aluminum composite plate and experimental analysis[J].Materials Reports,2019,33(10):1706-1711.
• [29] 刘哲，王爱琴，谢敬佩，等.铜铝复合板的拉深变形行为[J].材料热处理学报，2021,42(6):22-28.LIU Zhe,WANG Ai-qin,XIE Jing-pei,et al.Drawing deformation behavior of Cu/Al composite plates[J].Transactions of Materials and Heat Treatment,2021,42(6):22-28.
• [30] 苌清华.铜铝半熔态铸轧复合板组织演变与强韧化机制[D].洛阳：河南科技大学，2022.CHANG Qing-hua.Microstructure evolution and strengthening and toughening mechanism of Cu-Al semi-molten cast-rolled composite plate[D].Luoyang:Henan University of Science and Technology,2022.
• [31] Wu Z J,Zhao E J,Xiang H P,et al.Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles[J].Physical Review B,2007,76(5):4115.
• [32] 傅利，赵宇宏，杨晓敏，等.Mg-Al-Si-Ca合金系金属间化合物的电子结构和力学性能的第一性原理计算[J].稀有金属材料与工程，2014,43(11):2733-2738.FU Li,ZHAO Yu-hong,YANG Xiao-min,et al.First principle calculation for electronic structure and mechanical properties of intermetallics in Mg-Al-Si-Ca alloy[J].Rare Metal Materials and Engineering,2014,43(11):2733-2738.
• [33] 刘腾.固液复合制备铝/铝、铜/铝双金属复合材料及其组织性能研究[D].上海：上海交通大学，2016.LIU Teng.Fabrication of Al/Al and Cu/Al bimetals by solid-liquid bonding and study on their microstructure and properties[D].Shanghai:Shanghai Jiao Tong University,2016.
• [34] Tian Y,Xu B,Zhao Z.Microscopic theory of hardness and design of novel superhard crystals[J].International Journal of Refractory Metals and Hard Materials,2012,33:93-106.

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