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金属学报, 2026, 62(7): 1297-1309 DOI: 10.11900/0412.1961.2024.00322

研究论文

Cu/Ta纳米双层膜拉伸变形及Al、W原子掺杂对其变形影响的分子动力学模拟

石腾龙1,2, 陈娟2, 赵彬3, 史俊勤,1

1 西北工业大学 材料学院 先进润滑与密封材料研究中心 西安 710072

2 太原科技大学 材料科学与工程学院 太原 030024

3 西安赛福斯材料防护有限责任公司 西安 710200

Molecular Dynamics Simulations of Tensile Deformation of Cu/Ta Nano-Bilayer Films and the Effect of Al and W Atoms Doping on the Deformation

SHI Tenglong1,2, CHEN Juan2, ZHAO Bin3, SHI Junqin,1

1 Center of Advanced Lubrication and Seal Materials, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an 710072, China

2 School of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, China

3 Xi'an Surface Material Protection Co. Ltd., Xi'an 710200, China

通讯作者: 史俊勤，junqin.shi@nwpu.edu.cn，主要从事材料变形及摩擦磨损行为的研究

编委: 肖素红

收稿日期: 2024-09-11   修回日期: 2025-03-10  

基金资助: 国家科技重大专项项目(2025ZD0618600)
西安市科技计划项目(24ZDCYJSGG0050)

Corresponding authors: SHI Junqin, associate professor, Tel:(029)88460311, E-mail:junqin.shi@nwpu.edu.cn

Received: 2024-09-11   Revised: 2025-03-10  

Fund supported: National Science and Technology Major Project(2025ZD0618600)
Science and Technology Plan Project of Xi'an(24ZDCYJSGG0050)

作者简介 About authors

石腾龙，男，1999年生，硕士

摘要

Cu/Ta纳米双层膜常被用于半导体和微电子器件等领域，在复杂服役环境下会发生变形损伤，导致微尺度设备或器件失效，因此有必要研究Cu/Ta纳米双层膜的拉伸变形行为。本工作采用分子动力学模拟方法研究了Cu/Ta纳米双层膜的拉伸性能及变形机制，并且通过在Cu层中掺杂Al或W原子研究掺杂原子对其变形行为的影响。结果表明，拉伸方向对Cu/Ta纳米双层膜的塑性变形方式有较大影响；在掺杂Al或W原子后，Cu/Ta纳米双层膜的屈服强度增加；掺杂W原子的Cu/Ta纳米双层膜在平行于界面方向拉伸时出现两种取向的堆垛层错，在垂直于界面方向拉伸时Cu层发生fcc→bcc的相变。

关键词： Cu/Ta界面; 拉伸变形; 合金强化; 分子动力学

Abstract

Nano-multilayers composed of immiscible metals have been widely investigated over the past decades due to their exceptional microstructural stability. The Cu/Ta system, which is also immiscible, is particularly notable because Ta offers higher melting point, strength, and superior wear and corrosion resistance compared to metals like Nb. Cu/Ta nano-bilayer films are extensively used in the electronics industry for semiconductors, microelectronic devices, optical systems, and magnetic applications. However, the presence of interfaces and the distinct deformation responses of the Cu and Ta layers during processing, fabrication, and service conditions make mechanical deformation and subsequent failure inevitable, potentially compromising the performance of microscale devices. Therefore, understanding the deformation mechanisms and enhancing the mechanical strength of Cu/Ta nano-bilayer films at the microscopic scale is essential. In this study, molecular dynamics simulations were employed to investigate the tensile behavior and deformation mechanisms of Cu/Ta nano-bilayer films. In addition, the effects of Al and W doping in the Cu layer on the deformation behavior were analyzed. The results indicate that tensile loading direction significantly influences the plastic deformation mode. When the bilayer films were stretched parallel to the interface, both Cu and Ta layers exhibited sequential plastic deformation. In contrast, when the loading was applied perpendicular to the interface, only the Cu layer deformed plastically, while the Ta layer remained elastically constrained throughout. Doping with Al or W atoms enhanced the overall hardness and yield strength of the nano-bilayer films. Furthermore, W doping induced stacking faults in both loading directions when stretched parallel to the interface, and a martensitic transformation from fcc to bcc structure occurred in the Cu layer under perpendicular tension.

Keywords： Cu/Ta interface; stretching deformation; alloying strengthening; molecular dynamics

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本文引用格式

石腾龙, 陈娟, 赵彬, 史俊勤. Cu/Ta纳米双层膜拉伸变形及Al、W原子掺杂对其变形影响的分子动力学模拟[J]. 金属学报, 2026, 62(7): 1297-1309 DOI:10.11900/0412.1961.2024.00322

SHI Tenglong, CHEN Juan, ZHAO Bin, SHI Junqin. Molecular Dynamics Simulations of Tensile Deformation of Cu/Ta Nano-Bilayer Films and the Effect of Al and W Atoms Doping on the Deformation[J]. Acta Metallurgica Sinica, 2026, 62(7): 1297-1309 DOI:10.11900/0412.1961.2024.00322

近年来，我国高性能芯片制造已经取得了显著进展。扩散屏障在芯片制造中发挥着保护芯片结构、提高芯片性能、促进制造工艺顺利进行等多重作用[1]。在芯片制造过程中，扩散屏障能够防止杂质(如掺杂剂)不受控制地扩散到芯片的其他区域。Ta是一种很好的扩散屏障材料，具有非常稳定的热、磁、电和力学性质，且与硅片和SiO2的兼容性良好。Ta主要起到Cu种子层(在介质表面形成的极薄导电金属膜)与Si之间的扩散屏障作用，能够有效阻止Cu的扩散。Cu/Ta界面体系已被广泛应用于微机电系统(MEMS)器件和先进制程芯片制造中的金属互连层间扩散屏障技术[2]，在磁性系统、光学系统等电子工业领域也有广泛应用。

值得注意的是，无论是在加工制造过程中还是在器件服役条件下，界面的存在以及Cu层与Ta层的变形行为不同，很可能使得材料发生变形和毁坏，导致微纳尺度设备或器件失效。因此，在微观尺度上研究Cu/Ta纳米多层材料的变形机制及其强化机理，对于提高微纳器件运行的稳定性及延长其服役寿命具有重要的意义，也有助于优化材料性能和进一步指导新材料设计[3]。

研究者对纳米多层材料的变形机制及强化机理进行了大量研究。研究[4,5]表明，两种力学性能不同的金属之间的界面对它们的力学行为和变形机制有重要影响，纳米多层材料的力学性能和变形机理很大程度上由界面密度、界面缺陷和界面强度等界面因素及晶粒尺寸、单层厚度和单层强度等层内因素共同影响。非共格界面通常出现在fcc/bcc多层板中[6~9]。王尧等[10]发现，非共格界面密度和晶粒尺寸对Cu/Ni和Cu/Nb纳米多层膜的应变率敏感性有很大影响。Zhang等[8,11]研究了Cu/Nb纳米多层膜的非共格界面中的位错相互作用，结果表明，界面缺陷数量与位错成核数量呈正相关。Lu等[12]研究了界面缺陷和单层厚度对单轴拉伸条件下Cu/Ta纳米多层膜形变机制的影响，发现Cu(111)/Ta(110)界面不仅是位错成核的来源，也是位错运动的障碍。此外，针对Cu/Ta纳米多层材料的强化设计也有助于提高材料的性能，强化方法包括单层合金化、晶界强化和孪晶强化等方法。例如，Shi等[13]发现，在Cu/Ta纳米多层膜的拉伸变形过程中，Cu层中的晶界和孪晶界对材料起强化作用。此外，大量研究[14~16]揭示了经结构强化后的纳米多层膜的塑性响应关系和变形机制。Shi等[17]通过对Cu x Ni100 - x /Ta纳米多层膜的硬度和耐磨性的研究，验证了在Cu层通过合金化这一强化方法提高Cu/Ta纳米多层膜材料性能的可行性。

分子动力学(MD)模拟能够从原子水平上实现材料微观变形和缺陷演化过程的观测和分析，被广泛应用于金属微观变形行为的研究中。许多实验测试过程都可以用MD方法构建，以分析材料的变形特性和力学响应，如压痕、划痕、拉伸、压缩、扭转和弯曲等[17~19]。因此，本工作采用MD模拟研究Cu层中掺杂Al或W原子的Cu/Ta纳米多层膜在拉伸过程中的变形特性。建立了三个模型：一是Cu层中无任何掺杂的Cu/Ta纳米双层膜；二是在Cu层中掺杂5%Al (原子分数，下同)的Cu95Al5/Ta (原子分数，%，下同)纳米双层膜；三是在Cu层中掺杂5%W的Cu95W5/Ta纳米双层膜。拉伸方向分别垂直于Cu/Ta界面和平行于Cu/Ta界面。通过分析应力-应变响应、原子晶体类型演变以及位错演变理解其变形特性。研究结果将有助于理解单层掺杂原子对层状金属力学性能的强化作用，对于优化材料性能和进一步指导新材料设计具有重要意义。

1 模拟方法

使用LAMMPS[20]和Atomsk软件[21]分别构建Cu/Ta、Cu95Al5/Ta和Cu95W5/Ta纳米双层膜模型，其中采用随机取代Cu原子的方式掺杂Al或W原子，如图1a~c所示。所建模型的Cu层或铜合金层的X轴取向为[11¯0]，Y轴取向为[112¯]，Z轴取向为[111]。Ta层的X轴取向为[1¯11]，Y轴取向为[11¯2]，Z轴取向为[110]。Cu/Ta界面处的取向为Cu(111)/Ta(110)，满足Kurdjumov-Sachs (KS)取向关系，是一种稳定的低能界面，其界面原子排列如图1d所示，可用平行四边形来描述[22,23]。所建模型的Cu层为fcc结构，Ta层为bcc结构，且Cu与Ta的晶格常数不同(分别为0.3615和0.3301 nm)。Cu层X方向晶格常数为0.5112 nm，经扩胞35倍达到17.8920 nm，Y方向晶格常数为0.8855 nm，经扩胞20倍达到17.7100 nm，Z方向晶格常数为0.6261 nm，经扩胞12倍达到7.5132 nm。Ta层X方向晶格常数为0.5717 nm，经扩胞31倍达到17.7227 nm，Y方向晶格常数为0.8086 nm，经扩胞22倍达到17.7892 nm，Z方向晶格常数为0.4668 nm，经扩胞16倍达到7.4688 nm。Cu层模型与Ta层模型的X方向仍然存在0.1693 nm的错配，Y方向存在0.0792 nm的错配。由于存在尺寸差异，不能完美合成出X方向与Y方向具备周期性边界条件的纳米双层模型。故应首先计算所有原子位置，然后使用开源可视化软件Ovito[21]中的模型调整工具进行人为调整，对X方向(或Y方向)尺寸较大的单层模型沿X方向(或Y方向)施加等轴压缩，对X方向(或Y方向)尺寸较小的单层模型沿X方向(或Y方向)施加等轴拉伸，压缩应变与拉伸应变 5 × 10-3 [23]，以此消除尺寸差异，最后再合成为纳米双层模型。由于Cu层与Ta层的晶体结构不同，存在晶格失配，导致模型中最初的界面不连贯，界面两侧的晶格不连续，如图1d所示。

图1

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图1   Cu/Ta、Cu95Al5/Ta和Cu95W5/Ta纳米双层膜的分子动力学模型及其界面失配位错结构

Fig.1   Molecular dynamics models of Cu/Ta (a), Cu95Al5/Ta (b), and Cu95W5/Ta (c) nano-bilayer films, and interfacial mismatch network structure (d)


所有原子之间的相互作用采用Mendelev等[24]构建的嵌入原子方法(embed atom method，EAM)势来描述，这种势函数被广泛应用于金属或合金力学性能的研究中[13,17,25,26]。该势函数的可靠性已经通过不同测试条件下的各种测试过程得到证实[7,9,27~30]。目前关于Cu/Ta以及铜合金/Ta纳米多层材料的塑性变形模拟也大多使用EAM势函数[6,12,13,17,31~33]。模拟应用三维周期性边界条件，时间步长为0.001 ps，温度设置为300 K。利用共轭梯度方法进行能量最小化，基于能量最小化进行晶体结构的优化，之后保持系统压力为零，在恒温、恒压且原子数目恒定的等温等压(NPT)系综下弛豫50000步以获得稳定结构。模型在弛豫之后进行拉伸过程的模拟，分别沿垂直于Cu/Ta界面方向(Z方向)和平行于Cu/Ta界面方向(X方向)以1 × 109 s-1的应变速率使模型产生拉伸变形，同时保持另外两个方向的压力为0，直到应变为0.5时停止。

原子模拟采用LAMMPS软件[20]，模拟构型的可视化采用OVITO软件[21]。采用OVITO软件提供的共同近邻分析(common neighbor analysis，CNA)[34]确定简单的局部晶格结构，采用中心对称参数(centrosymmetry parameter，CSP)[35]明确界面结构，采用位错提取算法(dislocation extraction algorithm，DXA)[36]识别位错类型。

2 结果与讨论

2.1 应力-应变曲线

图2为三种模型分别沿X方向和Z方向拉伸时的应力-应变曲线。从图2a可以看出，沿X方向拉伸时，Cu95Al5/Ta双层膜和Cu95W5/Ta双层膜的屈服强度分别达到了11.39和11.58 GPa，显著高于Cu/Ta双层膜(10.47 GPa)，同时Al、W掺杂的模型展现了更大的屈服应变，且屈服的时刻更晚。这是由于Cu95Al5/Ta双层膜和Cu95W5/Ta双层膜在拉伸方向上具有更高的强度及更好的延展性，表明Cu层中加入Al、W元素能够提高材料的力学性能。

图2

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图2   各模型沿平行于界面方向(X方向)和垂直于界面方向(Z方向)拉伸时的应力-应变曲线

Fig.2   Stress-strain curves for stretching for each model

(a) parallel to the interface direction (X direction)

(b) perpendicular to the interface direction (Z direction)


沿Z方向拉伸时，如图2b所示，Cu/Ta、Cu95Al5/Ta和Cu95W5/Ta双层膜的屈服强度分别为10.36、10.41和11.32 GPa，其对应的界面势能分别为17.59 × 105、17.63 × 105和18.14 × 105 eV。可见，垂直于界面拉伸时界面结合强度主导了拉伸强度。尽管Cu/Ta与Cu95Al5/Ta双层膜的屈服强度相近，但是后者展现了更大的屈服应变，说明Al元素的加入具备强化效果。Cu95W5/Ta双层膜的屈服强度和屈服应变更大，证明W元素的强化效果更强。此外还可以发现，在拉伸初期，应力-应变曲线出现明显的pop-in行为，即随着模型内部发生弹塑性转变，应力先降低后升高，并且该应力峰随着Al、W元素的加入而显著降低，这说明Cu层的初始塑性得到了增强。

综上所述，在软质的Cu层中加入Al、W杂质原子能够有效改善双层材料的力学性能，Cu层和Cu/Ta界面的强度均得到了增强。不同的力学性能响应与晶体内部塑性变形紧密相关，下文将详细揭示拉伸过程中的变形行为与缺陷演变特征。

2.2 平行界面方向拉伸时的塑性变形行为

图3~5分别为Cu/Ta、Cu95Al5/Ta和Cu95W5/Ta双层膜在X方向拉伸过程中不同应变下的晶体结构。图6为各模型沿X方向拉伸过程中Cu层和Ta层不同晶体结构原子的数量变化曲线。在拉伸初期，如图3a和b所示，Cu/Ta双层膜中的Cu层发生了fcc→bcc→hcp的马氏体相变，该相变遵循Bain机制[37]和Burgers机制[38,39]，是一种应力驱动的无扩散结构相变，通过集体原子运动发生(晶格结构的拉扯变形)。Bain机制和Burgers机制已被证明分别是描述fcc→bcc和bcc→hcp相变过程的经典理论[37~39]。其中bcc相是一种亚稳相，会在很短的时间内转化为hcp相。这一相变过程是层厚、孪晶界和高应力Cu/Ta界面三者综合作用的结果。

图3

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图3   Cu/Ta双层膜沿X方向拉伸过程中不同应变下的晶体结构

Fig.3   Crystal structures of Cu/Ta bilayer films at different strains during stretching along X direction (ε—strain. Dashed lines indicate the interfaces between different structures, the same below)

(a) ε = 0.063 (b) ε = 0.066 (c) ε = 0.085 (d) ε = 0.163 (e) ε = 0.169 (f) ε = 0.260


图4

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图4   Cu95Al5/Ta双层膜沿X方向拉伸过程中不同应变下的晶体结构

Fig.4   Crystal structures of Cu95Al5/Ta bilayer films at different strains during stretching along X direction

(a) ε = 0.060 (b) ε = 0.070 (c) ε = 0.100 (d) ε = 0.155 (e) ε = 0.175 (f) ε = 0.260


图5

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图5   Cu95W5/Ta双层膜沿X方向拉伸过程中不同应变下的晶体结构

Fig.5   Crystal structures of Cu95W5/Ta bilayer films at different strains during stretching along X direction

(a) ε = 0.050 (b) ε = 0.075 (c) ε = 0.090 (d) ε = 0.140 (e) ε = 0.170 (f) ε = 0.260


图6

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图6   各模型沿X方向拉伸过程中Cu层和Ta层不同晶体结构原子的数量变化曲线

Fig.6   Variation curves of the number of atoms of Cu (a1-c1) and Ta (a2-c2) layers with different crystal structures for models Cu/Ta (a1, a2), Cu95Al5/Ta (b1, b2), and Cu95W5/Ta (c1, c2) bilayer films during the stretching process along X direction


当应变为0.163时，受到Cu层塑性变形和界面的影响，靠近Ta层一侧的界面处出现了少量无序原子，意味着界面处的应力集中即将引起Ta层发生初始塑性变形。应变为0.169时对应屈服应变，Cu/Ta双层膜达到屈服，此时Cu层的变形趋于稳定，Ta层中界面附近的部分bcc结构原子开始转变为无序原子，随后Ta层内部大量bcc原子发生转变，Ta层无序原子数目达到最大值，如图6a2所示。屈服之后，Cu/Ta界面受损变形，应力释放促使Ta层中部分变形原子恢复成bcc结构，Cu层中部分hcp堆垛层错转变为fcc完美晶体，如图3f所示。图6a1和a2所示的不同类型原子数目变化趋势进一步验证了上述晶体变形过程。

图7为Cu/Ta、Cu95Al5/Ta和Cu95W5/Ta双层膜沿X方向拉伸过程中不同时刻的位错结构，相应的位错线长度变化如图8所示。由于Cu、Al和W的原子半径、摩尔质量等特性不同，所以Cu95Al5/Ta和Cu95W5/Ta初始模型在经历能量优化后，Cu层内会出现少量无序原子。这些无序原子本质上是点缺陷，由原子半径差异引发的晶格畸变所致，会在局部形成应力场，对Cu层原子晶体结构的转变及位错滑移产生影响。位错需克服此应力场才能滑移，阻力显著增大，故Cu95Al5/Ta和Cu95W5/Ta双层膜需要更大的应力才能达到屈服。

图7

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图7   Cu/Ta、Cu95Al5/Ta和Cu95W5/Ta双层膜沿X方向拉伸过程中不同应变下的位错结构

Fig.7   Dislocation structures of Cu/Ta (a-c), Cu95Al5/Ta (d-f), and Cu95W5/Ta (g-i) bilayer films at different strains during stretching process along X direction

(a) ε = 0.063 (b) ε = 0.169 (c) ε = 0.260

(d) ε = 0.060 (e) ε = 0.175 (f) ε = 0.260

(g) ε = 0.050 (h) ε = 0.170 (i) ε = 0.260


图8

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图8   各模型沿X方向拉伸过程中Cu层和Ta层位错线长度的变化曲线

Fig.8   Variation curves of the dislocation line lengths in Cu (a1-c1) and Ta (a2-c2) layers for Cu/Ta (a1, a2), Cu95Al5/Ta (b1, b2), and Cu95W5/Ta (c1, c2) bilayer film models during the stretching process along X direction


尽管Al原子的加入显著增加了Cu95Al5/Ta双层膜的屈服应变，但是因为Al原子与Cu原子的物理特性较为相近，掺杂Al原子对Cu层内部变形的影响很小，所以Cu95Al5/Ta双层膜的变形方式与Cu/Ta双层膜相似。对比图6a1、a2与b1、b2可以看出，整个变形过程中Cu95Al5/Ta双层膜的晶体结构转变与Cu/Ta双层膜非常接近，呈现了相同的相变行为。达到屈服应变进入塑性流动阶段后，Al原子掺杂的Cu层中相同取向的变形层得到了进一步扩展，hcp结构原子的片层厚度更小并且与fcc结构原子的片层结构交替出现(图4e)，Cu层中的位错长度亦明显减少(图8b1)。

W原子与Cu原子的物理特性存在显著差异，因此W原子对Cu层变形的影响将更大。W原子的加入会导致Cu层中出现大量无序原子，Cu95W5/Ta双层膜的变形方式与Cu/Ta和Cu95Al5/Ta模型有很大区别。在拉伸变形初期，在W原子掺杂的Cu层内部，堆垛层错同时沿[112](1¯1¯1)和[112](1¯11¯)取向生成，其中沿[112](1¯1¯1)取向的堆垛层错更多，如图5c所示。当应变为0.140时，随着[112](1¯1¯1)取向的堆垛层错大量扩展，其逐渐消失。经历拉伸变形后，Cu95W5/Ta双层膜的Cu层中hcp层错明显少于Cu/Ta和Cu95Al5/Ta模型，但是这些局部层错周围的位错线总长度急剧升高(图8c1)，同时新形成的bcc结构原子和点缺陷引起的无序原子数目也明显升高(图6c1和c2)。由于Cu/Ta界面处也存在W原子，Cu、W、Ta原子间的相互作用使得Cu/Ta界面的界面势能更高，所以Cu95W5/Ta双层膜屈服后的无序原子界面更厚，界面的增强使得Ta层的无序原子和位错也更多，如图8c1和c2所示。由此可见，W原子的掺杂对晶体Cu中的缺陷演化及结构转变具有重要的影响。

在Cu/Ta双层膜中，当应变为0.063时，Burgers矢量为1/6112的Shockley不全位错从Cu/Ta界面处形核并向Cu层内部扩展。随着应变持续增加，Shockley不全位错包裹着层错大量增殖，到达界面后与界面发生反应，同时层错由局部扩展至整层，位错线由初始的环状转变为线状，并且伴随着堆垛层错的滑移而移动。Cu层中的stair-rod等位错由Shockley位错相交发生位错反应而产生，对周围原子起到局部固定的作用，生成stair-rod位错的位错反应式为：1/6[21¯1¯] + 1/6[1¯21]→1/6[110]。在Ta层发生变形前，Cu层中位错长度的变化较为稳定，如图8a1所示。Ta层的塑性变形同样伴随着位错形核与扩展，Burgers矢量为1/2111的位错占主导地位。达到屈服应变后，Ta层中位错由局部向整层扩展(图7b和c)，位错长度快速增加，随后的应力释放使得位错长度逐渐降低(图8a2)。在此过程中，Ta层的变形使界面变形严重，进而导致Cu层中位错长度急剧升高而后保持动态稳定。

从图8a1和b1可以看到，Cu95Al5/Ta纳米双层膜Cu层中的位错总长度低于Cu/Ta纳米双层膜。这是因为Cu95Al5层中堆垛层错的扩展速率相较于纯Cu层更快，使得Cu95Al5层通过更少的堆垛层错扩展即可达到Cu层屈服时的形态，故Cu95Al5层中的Shockley位错更少。同时其他层错均为模型屈服后生成，数量少且扩展形式相同。Cu95Al5/Ta纳米双层膜中Ta层的位错长度及位错类型与Cu/Ta纳米双层膜基本相同，但Cu95Al5/Ta纳米双层膜中Ta层的位错形核时间略晚。

相较于Cu/Ta和Cu95Al5/Ta纳米双层膜，Cu95W5/Ta纳米双层膜模型中的无序原子更多。这使得堆垛层错相交的情况出现在屈服前期，层错相交也伴随着位错反应，故Cu95W5层在屈服前出现了Shockley位错之外的位错，尽管其出现时间极为短暂，数量也很少。而后大量的无序原子使得层错扩展受阻，新的堆垛层错形成并扩展，伴随着Shockley位错的增加以及位错反应，其他位错线长度也逐渐增加(图8c1),故Cu95W5/Ta纳米双层膜Cu层中的位错长度远大于其他两个模型。拉伸过程中Cu95W5/Ta界面的无序原子层变得更厚更混乱，其界面所含能量也更大，靠近界面的Ta层中出现更多的位错形核点，故Cu95W5/Ta纳米双层膜Ta层中的位错长度更大。

2.3 垂直界面方向拉伸时的塑性变形行为

图9~11分别为Cu/Ta、Cu95Al5/Ta和Cu95W5/Ta双层膜沿Z方向拉伸时的结构转变，图12为各模型初始时刻内部缺陷示意图及沿Z方向拉伸时位错结构示意图，图13为各模型沿Z方向拉伸过程中不同类型原子数目和位错线长度变化曲线。当应变为0.042时，Cu层内部开始发生塑性变形，hcp结构的堆垛层错由界面处发射。与沿X方向的拉伸不同，垂直界面拉伸变形时Cu层中出现了[112](1¯11¯)、[112](1¯1¯1)和[112](1¯11)三种取向的堆垛层错，该过程发生时间极短，图13a1中fcc结构原子数目的突降和hcp结构原子数目的陡增证实了这一点。如图9b和c所示，不同取向的层错通过交割反应会停止扩展长大，同时层错边缘形成无序原子。当应变达到0.190时，Cu/Ta界面附近由于应力增大，界面处的Cu层变形量剧增，导致非晶区域增大，图9d中的灰色区域最后逐渐演化为空洞，此时fcc结构原子数目和Cu层中的位错线长度瞬间下降。伴随着空洞扩大和应力释放，空洞附近的部分非晶或无序原子恢复为fcc晶体结构，图13a1和a2中不同类型原子数目和位错线长度的变化证明了上述结论。整个单轴拉伸过程中Ta层未发生变形，由此可见，拉伸加载方向与界面的关系是影响材料变形的重要因素。

图9

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图9   Cu/Ta双层膜沿Z方向拉伸过程中不同应变下的晶体结构

Fig.9   Crystal structures of Cu/Ta bilayer films at different strains during stretching along Z direction

(a) ε = 0.042 (b) ε = 0.060 (c) ε = 0.150 (d) ε = 0.190


图10

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图10   Cu95Al5/Ta双层膜沿Z方向拉伸过程中不同应变下的晶体结构

Fig.10   Crystal structures of Cu95Al5/Ta bilayer films at different strains during stretching along Z direction

(a) ε = 0.030 (b) ε = 0.042 (c) ε = 0.150 (d) ε = 0.200


图11

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图11   Cu95W5/Ta双层膜沿Z方向拉伸过程中不同应变下的晶体结构

Fig.11   Crystal structures of Cu95W5/Ta bilayer films at different strains during stretching along Z direction

(a) ε = 0.014 (b) ε = 0.030 (c) ε = 0.150 (d) ε = 0.210


图12

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图12   各模型初始时刻内部缺陷示意图及沿Z方向拉伸时位错结构产生示意图

Fig.12   Schematics of internal defects at the initial strain (ε = 0) (a1-c1) and dislocation structure generation during stretching along the Z direction (a2-c2) for Cu/Ta (a1, a2), Cu95Al5/Ta (b1, b2), and Cu95W5/Ta (c1, c2) bilayer film models

(a2) ε = 0.042 (b2) ε = 0.030 (c2) ε = 0.014


图13

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图13   各模型沿Z方向拉伸过程中不同类型原子数目和位错线长度变化曲线

Fig.13   Variation curves of the number of different types of atoms (a1-c1) and the length of dislocation lines (a2-c2) during stretching along Z direction for models Cu/Ta (a1, a2), Cu95Al5/Ta (b1, b2), and Cu95W5/Ta (c1, c2)


相比于Cu/Ta双层膜，Cu95Al5/Ta双层膜中缺陷原子的存在导致其初始塑性变形更早发生，图2b中pop-in行为对应的应变和图10a和图12b2所示的位错形核对应的应变均说明了这一点。由图9、10以及微观构型演化(图12a2和b2)可以看出，沿Z轴拉伸时，Cu95Al5/Ta与Cu/Ta双层膜的变形形式基本一致，区别在于Al原子的加入导致Cu95Al5/Ta双层膜的层错分布和扩展更碎片化。另一方面，Al原子的存在又提升了Cu层的强度。

如图12c2所示，在Cu95W5/Ta双层膜拉伸初期，Cu层内部便出现了位错环。Cu95W5/Ta双层膜因W原子的存在其界面能高，导致产生大量的缺陷原子(bcc结构和其他结构原子)，对层错形成与扩展的抑制作用不断增加，因此原始的fcc结构原子和首次形成的层错(或位错)在变形过程中持续减少(图13c1)。与此同时，Cu层中的bcc结构原子持续增多，应变为0.150时出现了大量片层结构的bcc晶体，即发生fcc→bcc的马氏体转变，该转变在沿X方向拉伸过程中并未发生。当达到屈服极限时，界面附近的Cu层发生严重的非晶化，并形成空洞直至拉伸断裂。

2.4 加载方向的影响

通过对各模型屈服强度和缺陷演化过程的分析可以发现，沿Z轴拉伸时，Cu/Ta和Cu95Al5/Ta纳米双层膜的屈服强度相差不大，Cu95W5/Ta纳米双层膜的屈服强度远高于Cu/Ta和Cu95Al5/Ta双层膜。并且在拉伸过程中，仅有Cu层发生了塑性变形，Cu层中出现了类似于单晶Cu在拉伸时所出现的三种取向的堆垛层错，而Ta层从始至终都没有发生塑性变形。Cu95W5层在拉伸过程中出现了大量强度更高的bcc相或bcc团簇和非晶相，而Cu层和Cu95Al5层基本没有出现bcc相。在拉伸后期，Cu/Ta界面的Cu层一侧产生空洞，模型开始断裂。这表明，沿Z轴拉伸时，Cu/Ta界面对Cu层内部塑性变形方式的影响较小，模型的屈服强度更多依赖于Cu层的强度，而掺杂W原子能够有效提升Cu层强度。

沿X轴拉伸时，Cu95Al5/Ta和Cu95W5/Ta纳米双层膜的屈服强度相差很小，且远高于Cu/Ta纳米双层膜，表明Al或W原子的掺杂能够有效提高Cu层强度和Cu/Ta界面强度。而在拉伸过程中，由于Al或W原子掺杂所产生的点缺陷，仅使得Cu95W5层短暂出现了[112](1¯1¯1)取向的堆垛层错，并且该取向的堆垛层错很快消失，只剩下[112](1¯11¯)取向的堆垛层错。这与沿Z轴拉伸时Cu层出现三种取向的堆垛层错形成了明显的对比，表明沿X轴拉伸时，Cu/Ta界面更大程度地影响着Cu层的塑性变形方式，而掺杂Al或W原子有效地提高了Cu层强度和Cu/Ta界面强度，从而提升了模型整体的屈服强度。

3 结论

(1) Al、W元素的加入使得Cu/Ta纳米双层膜Cu层的初始塑性增强，屈服强度提高，表明在Cu层中加入Al、W元素能够提高材料的力学性能。沿Z轴拉伸初期，应力-应变曲线出现明显的pop-in行为，并且应力随着Al、W元素的加入而显著降低。

(2) Cu层内部掺杂W原子影响模型的内部变形。沿X方向拉伸时，W原子的掺杂致使Cu层变形方式发生改变，Cu95W5/Ta双层膜Cu层中的堆垛层错沿[112](1¯11¯)和[112](1¯1¯1)取向扩展，Cu/Ta和Cu95Al5/Ta双层膜的堆垛层错只沿着[112](1¯11¯)取向扩展。当沿Z方向拉伸时，W原子掺杂会显著提高Cu95W5/Ta双层膜的界面能，导致产生大量的缺陷原子(bcc结构和其他结构原子)，对层错形成与扩展的抑制作用不断增加，Cu层中大量原子发生fcc→bcc的马氏体转变。

(3) 拉伸加载方向影响材料的塑性变形方式。沿Z方向拉伸过程时只有Cu层发生塑性变形，Ta层未发生塑性变形。

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材料的微观结构和变形机制决定了其强度和塑性。特别是位错的成核和运动在晶体材料的塑性变形过程中起着至关重要的作用。本工作采用分子动力学模拟方法，研究了α-Fe沿着[010]、[111]、[11¯0]及[112¯]晶向单向拉伸条件下的变形热-动力学行为，分析了相应的位错产生和演变。结果表明，沿不同晶向拉伸时材料表现出不同的屈服强度，由高到低依次为[111]、[11¯0]、[112¯]、[010]。沿不同的晶向拉伸时，位错密度变化趋势、位错类型及位错萌生时间均有不同，位错萌生时间越早，材料屈服强度越低。温度升高一般会使得单晶Fe在拉伸过程中位错萌生的时间提前，同时伴随弹性模量和强度的降低。对位错演化的热-动力学和广义稳定性分析表明，拉伸过程的热力学驱动力与动力学能垒的变化趋势相反，则广义稳定性数值与晶向及温度相关。

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Research progress on irradiation effects and mechanical properties of metal/high-entropy alloy nanostructured multilayers

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Key components in nuclear engineering serve as a security barrier, ensuring the smooth development of nuclear power technology, as well as safe and efficient operation of the nuclear power system in China. Metallic multilayers are novel nanostructured materials based on interface self-healing theory, which exhibit broad nuclear application due to their high-density heterogeneous interfaces. They can not only effectively hinder dislocation movement to enhance material strength but also obviously absorb irradiation-induced defects and promote their annihilation or recombination to improve material irradiation damage tolerance. Considering the recent domestic and international studies on irradiation characteristics of metal/high-entropy alloy multilayers, this study reviewed the evolution of microstructure and mechanical properties, and their underlying mechanisms in metal/high-entropy alloy multilayers before and after irradiation. Furthermore, it also explored strategies to enhance multilayers irradiation tolerance. The development of nanostructured multilayered materials with high tolerance to radiation damage were also proposed.

张金钰, 屈启蒙, 王亚强 等.

金属/高熵合金纳米多层膜的力学性能及其辐照效应研究进展

[J]. 金属学报, 2022, 58: 1371

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核工程关键材料是保障我国核电技术顺利发展、核电系统安全高效运行的物质基础。纳米金属多层膜作为一类基于界面自修复理论设计的新型纳米结构材料,由于其高密度的界面结构不仅可以有效地阻碍位错运动从而提高材料强度,还可以显著吸收辐照产生的缺陷并促进其湮灭/复合进而提高材料的辐照损伤容限,具有广阔的核应用前景。本文围绕近几年国内外有关金属/高熵合金多层膜材料力学行为与辐照损伤特性的研究,阐述了金属/高熵合金纳米多层膜材料辐照前后的组织结构与力学特性演化行为及其内在机制,提出了调控纳米金属多层膜辐照损伤容限的策略,并对金属/高熵合金纳米多层膜材料的发展趋势进行了展望。

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Nanoscale metallic multilayer films (NMMFs) have captured scientific interests on their mechanical responses. Compared with the properties of monolithic films, multilayers possess unique high strength as the individual layer thickness reduces to the nanoscale, which is benefited from the plentiful hetero-interfaces. However, NMMFs always exhibit a low fracture toughness and ductility, which seriously hinders their practical applications. While there have been reviews on the strengthening and deformation mechanisms of microlaminate, rapid developments in nanotechnology have brought an urgent requirement for an overview focused on the cracking and toughening mechanisms in nanoscale metallic multilayers. This article provides an extensive review on the structure, standard methodology and fracture mechanisms of NMMFs. A number of issues about the crack-related properties of NMMFs have been displayed, such as fracture toughness, wear resistance, adhesion energy, and plastic instability. Taken together, it is hoped that this review will achieve the following two purposes: (1) introducing the size-dependent cracking and toughness performance in NMMFs; and (2) offer a better understanding of the role interfaces displayed in toughening mechanisms. Finally, we list a few questions we concerned, which may shed light on further development.

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As a representative boundary, interphase-interface may affect the strength or ductility of multilayered composites dramatically. However, the effect of the interface with mismatch dislocations on the mechanical behavior of multilayered composites is still not clear. In the present work, we performed molecular dynamics simulations to investigate the effect of interface structures and layer spacing on the mechanical properties of the Ti/Al nanolaminate. The results indicate that there are two transitions of the plastic deformation mechanism in the Ti layer with the increase of layer spacing in the sample with a coherent interface. The plastic deformation mechanism evolves from one that is dominated by dislocation to the phase transformation from the hcp-Ti to the fcc-Ti mode, which transfers to the dislocation slip deformation again. For the samples with an incoherent interface, the plastic deformation is dominated by the transformation from hcp-Ti to fcc-Ti, regardless of the variation of layer spacing, while the plastic deformations in the Al layers are mainly dislocations confined in the layer slip in the samples with both coherent and incoherent interfaces. When the layer spacing is larger than 6.6 nm, an obvious second hardening is observed due to the superior dislocation storage ability of the Ti/Al laminate with the incoherent interface. Meanwhile, extraordinary ductility is obtained when optimal layer spacing is employed in the Ti/Al laminate. Moreover, the phase transformation mechanism of hcp-Ti to bcc-Ti has also been explicated in the present work. The general conclusions derived from this work may provide a guideline for the design of high-performance Ti/Al multilayer and alloy devices.

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