Scripta Materialia最新文献

英文中文

Anisotropic phase transformation of Cu6Sn5 driven by electromigration in lead-free solder joints 无铅焊点中电迁移驱动Cu6Sn5的各向异性相变

IF 5.6 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2026-01-08 DOI: 10.1016/j.scriptamat.2025.117154

C. Li , H.Z. Zhang , X.Y. Li , Z.L. Ma , X.W. Cheng

Electromigration (EM) effects on intermetallic compound evolution remain incompletely understood despite their critical role in solder joint reliability. Through correlated transmission electron microscopy (TEM) and ab initio molecular dynamics (AIMD) simulations of Sn-3.0Ag-0.5Cu solder joints under current stressing, we reveal for the first time that EM imposes crystallographic selection during η-to-η' transformation in Cu₆Sn₅—suppressing η' variants via electron-wind-aligned atomic migration while accelerating η' growth. Atomic-scale simulations establish that EM redirects this phase transformation via kinetically impeding atomic shuffling, as indicated by the elevated interfacial shear strain. This newly identified current-steered phase transformation represents a paradigm shift in understanding EM-induced damage—demonstrating that electric fields not only accelerate but also crystallographically constrain solid-state transformations in Cu₆Sn₅ intermetallic. The resulting anisotropic η'-Cu₆Sn₅ microstructures may concentrate degradation pathways, highlighting critical implications for reliability in high-current-density microelectronics where texture-dominated failure may emerge.

电迁移（EM）对金属间化合物演化的影响在焊点可靠性中起着至关重要的作用。通过相关透射电子显微镜（TEM）和从头算分子动力学（AIMD）模拟Sn-3.0Ag-0.5Cu焊点电流应力，我们首次揭示了EM通过电子风取向原子迁移在cu6sn5抑制η′变异体中加速η′生长的过程中施加晶体学选择。原子尺度的模拟表明，EM通过动力学阻碍原子洗牌来重定向这种相变，正如界面剪切应变升高所表明的那样。这种新发现的电流导向相变代表了理解em诱导损伤的范式转变，表明电场不仅加速而且在晶体学上限制了Cu6Sn5金属间化合物的固态转变。由此产生的各向异性η′-Cu6Sn5微观结构可能集中了降解途径，突出了高电流密度微电子可靠性的关键意义，其中可能出现织构主导失效。

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引用次数: 0

Retarded relaxation of grain boundaries’ non-equilibrium state in medium-entropy CoFeNi alloy probed by radiotracer diffusion 放射性示踪剂扩散探测中熵CoFeNi合金晶界非平衡态的延迟弛豫

IF 5.6 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2026-01-07 DOI: 10.1016/j.scriptamat.2025.117162

Bhawna Yadav , Aditya Burla , G. Mohan Muralikrishna , N. Chandrasekaran , K.G. Pradeep , Mayur Vaidya , Gerhard Wilde , Sergiy V. Divinski

Grain boundary diffusion of Co in a high-pressure torsion-processed equiatomic CoFeNi medium-entropy alloy was investigated using radiotracer technique. The results revealed a retarded relaxation of deformation-induced, non-equilibrium state of grain boundaries. With increasing temperature, the formation and subsequent dissolution of the BCC phase at grain boundaries were observed, while atom probe tomography revealed nanoscale phase separation into Ni-rich FCC and FeCo-rich BCC regions. The combined effects of segregation and chemical complexity are proposed to stabilize the deformation-induced non-equilibrium grain boundary state. High-energy/high-diffusivity grain boundaries are found to survive even after high-temperature annealing treatments due to the chemical complexity of the medium-entropy alloy.

采用放射性示踪技术研究了Co在高压扭制等原子CoFeNi中熵合金中的晶界扩散。结果表明，变形引起的晶界非平衡状态弛豫延迟。随着温度的升高，观察到BCC相在晶界的形成和随后的溶解，而原子探针断层扫描显示纳米级的相分离为富ni FCC和富feo BCC区。提出了偏析和化学复杂性的联合作用来稳定变形引起的非平衡晶界状态。由于中熵合金的化学复杂性，即使经过高温退火处理，高能/高扩散率的晶界仍然存在。

引用次数: 0

Boron-pnictogen donor-acceptor bonding as a perovskite design principle: DFT case study of quasi 0D A(BX3)2 (A=BeBH3, MgBH3; B=Sb, Bi; X=I) 硼-烟原给受体键合作为钙钛矿设计原理：准DFT案例研究a (BX3)2 （a =BeBH3, MgBH3； B=Sb, Bi； X=I）

IF 5.6 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2026-01-07 DOI: 10.1016/j.scriptamat.2026.117166

R. Kevorkyants , D.S. Shtarev

DFT study on the crystal structure and optoelectronic properties of hypothetical quasi 0D perovskites ABX₃ (A=BeBH₃, MgBH₃; B=Sb, Bi; X = I) is presented. They are predicted to be dynamically stable species with P1 spatial symmetry and electronic bandgaps in the range [1.77–1.95] eV. Electronic transitions shall occur between VBs (I^-) and CBs (Sb³⁺ or Bi³⁺) formed from p-electron orbitals. The computed charge density indicates a formation of donor-acceptor bond between vacant 2p-orbital of boron and valence s² lone electron pairs of the pnictogen cations. Atoms of the alkaline earth metals are not involved in chemical bonding and resemble noble gas atoms encapsulated in minerals. Thus, during a fictitious perovskite formation from the pnictogen iodides and BeBH₃ or MgBH₃ complexes the BH₃ molecule must recoordinate. This study demonstrates unusual donor-acceptor interactions in perovskites broadening our knowledge of their physico-chemical properties and paving the way to their prospective applications.

对拟0D钙钛矿ABX3 （A=BeBH3, MgBH3； B=Sb, Bi; X = I）的晶体结构和光电性能进行了DFT研究。预测它们是具有P1空间对称性和电子带隙在[1.77 ~ 1.95]eV范围内的动态稳定物质。电子跃迁发生在VBs （I-）和由p电子轨道形成的CBs （Sb3+或Bi3+）之间。计算出的电荷密度表明硼的2p空轨道和烟原离子的s2价孤电子对之间形成了供体-受体键。碱土金属的原子不参与化学键，类似于包裹在矿物中的稀有气体原子。因此，在虚构的钙钛矿形成过程中，由碘化烟原和BeBH3或MgBH3络合物形成的BH3分子必须重新协调。这项研究证明了钙钛矿中不同寻常的供体-受体相互作用，拓宽了我们对其物理化学性质的认识，并为其未来的应用铺平了道路。

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引用次数: 0

Process-induced micromechanics variations in additively manufactured 316 stainless steel characterised by quasi-in-situ EBSD 用准原位EBSD表征增材制造316不锈钢的工艺诱导微观力学变化

IF 5.6 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2026-01-03 DOI: 10.1016/j.scriptamat.2025.117159

Yangchao Deng , Lu Yang , Fan Wu , Jianfeng Wen , Wajira Mirihanage , Kun Yan , Wenyou Zhang , Rocco Lupoi

The strength-ductility trade-off remains a critical challenge in additively manufactured stainless steels due to their process-induced microstructures. In this study, type 316 stainless steel (SS316) was fabricated via a novel metal additive manufacturing technique employing powder sheets (MAPS), demonstrating exceptional strength with considerable ductility. To elucidate the mechanisms underlying this performance, quasi-in-situ electron backscatter diffraction (EBSD) was employed to monitor the microstructural evolution and deformation behaviour of SS316 produced by MAPS in comparison with laser powder bed fusion (LPBF). LPBF exhibits extensive deformation twinning that facilitates broad strain accommodation with sustained hardening, whereas MAPS shows dense dislocation storage within cellular substructures, leading to pronounced strain hardening and superior strength. The limited twinning activation in MAPS constrains strain redistribution, localising plasticity along cellular subgrain boundaries. The interplay between dislocation-dominated hardening and twinning-limited plasticity provides MAPS-processed SS316 with enhanced mechanical performance and highlights the importance of processing strategy in tailoring deformation pathways.

在增材制造的不锈钢中，由于其工艺诱导的微观结构，强度和延展性的权衡仍然是一个关键的挑战。在这项研究中，316型不锈钢（SS316）是通过一种新型的金属增材制造技术，采用粉末板（MAPS）制造的，显示出卓越的强度和可观的延展性。为了阐明这种性能背后的机制，采用准原位电子背散射衍射（EBSD）技术监测了MAPS制备的SS316的微观组织演变和变形行为，并与激光粉末床熔合（LPBF）进行了比较。LPBF表现出广泛的变形孪晶，有利于广泛的应变适应和持续硬化，而MAPS在细胞亚结构中表现出密集的位错储存，导致明显的应变硬化和优异的强度。在MAPS中，有限的孪生激活限制了应变的再分布，使可塑性沿细胞亚晶界局部化。位错主导硬化和孪晶限制塑性之间的相互作用为map处理的SS316提供了增强的力学性能，并突出了加工策略在定制变形路径中的重要性。

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引用次数: 0

Stable dislocation junctions empower superior radiation stability of dislocation arrays and subgrain boundaries 稳定的位错结赋予位错阵列和亚晶界优越的辐射稳定性

IF 5.6 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2026-01-03 DOI: 10.1016/j.scriptamat.2025.117163

Yipeng Li , Dewang Cui , Danmin Peng , Yifan Ding , Yiwei Wang , Zhipeng Sun , Yuanming Li , Chi Chen , Xi Qiu , Guang Ran

Dislocation structures are critical for mechanical properties. While dislocations can act as sinks for point defects, their irradiation-induced instability remains a significant challenge. Using in-situ 800 keV Kr²⁺ irradiation of Mo-14Re alloys, we systematically compared the evolution of random dislocations and ordered dislocation arrays, the latter being the fundamental building blocks of subgrain boundaries. We find that complex arrays—particularly triple arrays—form stable sessile junctions, including binary <100> junctions and ternary 1/2<111> junctions, that topologically lock the network. These cooperative multi-junction interactions strongly restrict irradiation-induced dislocation motion, preserving microstructural integrity up to 3.0 dpa while simultaneously sustaining a denuded zone free of dislocation loops. This work reveals that increasing topological complexity in dislocation arrays, and thus in the subgrain boundaries they comprise, markedly enhances their microstructural stability under irradiation.

位错结构对力学性能至关重要。虽然位错可以作为点缺陷的汇，但其辐照引起的不稳定性仍然是一个重大挑战。利用原位800 keV Kr2+辐照Mo-14Re合金，我们系统地比较了随机位错和有序位错阵列的演变，后者是亚晶界的基本组成部分。我们发现，复杂的阵列——尤其是三重阵列——形成稳定的无节点，包括二进制的“100”节点和三元的“1/2”节点，它们在拓扑上锁定了网络。这些协同的多结相互作用强烈地限制了辐照引起的位错运动，保持了高达3.0 dpa的微观结构完整性，同时维持了一个没有位错环的剥蚀区。这项工作表明，增加位错阵列的拓扑复杂性，从而在它们组成的亚晶界中，显著提高了辐照下它们的微观结构稳定性。

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引用次数: 0

A novel plate-shaped M6C carbide with a twin orientation relationship to the matrix in a Ni-W-Cr superalloy Ni-W-Cr高温合金中与基体呈双取向关系的新型板状M6C碳化物

IF 5.6 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2026-01-02 DOI: 10.1016/j.scriptamat.2025.117158

Meiqian Huang , Zijian Zhou , Shuhua Tian , Chen Wang , Xinguang Wang , Xiang-Xi Ye , Rui Zhang , Weihong Zhang , Xipeng Tao , Yizhou Zhou , Xiaofeng Sun , Chuanyong Cui

The crystallographic orientation relationship (OR) between the distinctive plate-shaped M₆C carbide and the γ matrix in a Ni-W-Cr superalloy designed for thorium-based molten salt reactors (TMSRs) was investigated. Multi-scale characterization indicates that these carbides, in contrast to conventional granular M₆C, display a plate-shaped morphology and a novel twin OR with the γ matrix: [111]_M6C//[111]_γ, [

\bar{1}

01]_M6C//[0

\bar{1}

1]_γ and [

\bar{2}

11]_M6C//[

\bar{1} \bar{1}

2]_γ. This OR forms low-energy semi-coherent interfaces on {111}_γ habit planes, effectively reducing the nucleation barrier. This study clarifies the precipitation mechanism of plate-shaped M₆C and offers insights for microstructural optimization in refractory-rich superalloys.

研究了一种用于钍基熔盐堆（TMSRs）的Ni-W-Cr高温合金中独特的片状M6C碳化物与γ基体之间的结晶取向关系。多尺度表征表明，与传统的颗粒状M6C相比，这些碳化物表现出片状形态和具有γ基体的新型孪晶或：[111]M6C//[111]γ，[1¯01]M6C//[01¯1]γ和[2¯11]M6C//[1¯1¯2]γ。这种OR在{111}γ习惯面上形成低能半相干界面，有效地降低了成核势垒。本研究阐明了板状M6C的析出机理，为富耐火高温合金的组织优化提供了新的思路。

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引用次数: 0

Vacancy defects drive efficient interfacial thermal transport of diamond/MoS2 heterostructure 空位缺陷驱动了金刚石/二硫化钼异质结构的高效界面热传递

IF 5.6 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2025-12-30 DOI: 10.1016/j.scriptamat.2025.117155

Yong Chen , Haiying Yang , Jinfa Ma , Ping Yang

We investigate the impact of vacancy defects in the near-interface region of diamond on the interface thermal conductance (ITC) of diamond/MoS₂ heterostructures by nonequilibrium molecular dynamics simulations. The results show that when the density of random vacancy defects in the near-interface region of the diamond reaches 5 %, ITC increases by 37 % compared to defect-free interfaces. In addition, increasing the radius and number of vacancies can also enhance the ITC. The vacancies scatter high-frequency phonons and excite low-frequency phonons, thereby improving the degree of phonon spectrum coupling between diamond and MoS₂. However, the enhancement effect of ITC weakens as vacancies move away from the interface because the scattered phonons are attenuated by phonon-phonon scattering in the defect-free region during transmission, thereby reducing the thermal transport efficiency. This study provides an effective measure for optimizing the thermal management of diamond/MoS₂ heterointerfaces.

通过非平衡态分子动力学模拟研究了金刚石近界面区空位缺陷对金刚石/二硫化钼异质结构界面热导率的影响。结果表明，当金刚石近界面区随机空位缺陷密度达到5%时，ITC比无缺陷界面提高了37%；此外，增加空缺的范围和数目，也可提高创新科技中心的水平。这些空位使高频声子散射，激发低频声子，从而提高了金刚石与二硫化钼之间声子谱的耦合程度。然而，随着空位远离界面，ITC的增强效应减弱，因为在传输过程中，散射的声子在无缺陷区被声子-声子散射衰减，从而降低了热传输效率。该研究为优化金刚石/MoS2异质界面的热管理提供了有效措施。

引用次数: 0

Enhancing hydrogen embrittlement resistance in high-strength martensitic steels via tailoring variant selection at prior austenite grain boundaries 通过在先前奥氏体晶界处裁剪变体选择提高高强度马氏体钢的抗氢脆性

IF 5.6 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2025-12-30 DOI: 10.1016/j.scriptamat.2025.117157

Xiaodong Lan, Kazuho Okada, Rintaro Ueji, Akinobu Shibata

This study presents a thermomechanical processing strategy to improve the resistance to hydrogen embrittlement (HE) in martensitic steels through controlling variant selection at prior austenite grain boundaries (PAGBs), while retaining ultrahigh tensile strength (>1.5 GPa). Under identical hydrogen-charging conditions, the 10% hot-compressed specimen exhibited the highest HE resistance, correlating with its largest fraction of low-angle PAGB segments. Misorientation-distribution analysis and tensile tests revealed a non-monotonic dependence of compressive strain: an optimal compressive level maximized the beneficial stress-assisted variant selection at PAGBs, whereas excessive strains promoted self-accommodation of transformation strain in the work-hardened austenite, diminishing the beneficial effect. The improved HE resistance stems from reduced hydrogen trapping, enhanced strain-dissipating slip transfer, and increased cohesive energy at PAGBs. Tailoring variant selection at PAGBs through this simple process thus provides an industry-feasible route to hydrogen-resistant high-strength martensitic steels.

本研究提出了一种热处理策略，通过控制奥氏体晶界（pagb）的变异选择来提高马氏体钢的抗氢脆（HE）性能，同时保持超高的抗拉强度（>1.5 GPa）。在相同的充氢条件下，10%热压试样的HE电阻最高，其低角PAGB段的比例最大。错取向分布分析和拉伸试验揭示了压缩应变的非单调依赖性：最佳压缩水平最大化了pagb中有益的应力辅助变异选择，而过多的应变促进了加工硬化奥氏体中转变应变的自适应，从而减弱了有益的影响。提高的HE阻力源于减少氢捕获，增强应变耗散滑移传递，增加pagb的内聚能。因此，通过这个简单的过程，在pagb上裁剪变体选择提供了一种工业上可行的抗氢高强度马氏体钢的途径。

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引用次数: 0

Predictive method for rotating bending fatigue performance of carburized steel considering layer gradients and inclusions 考虑层梯度和夹杂物的渗碳钢旋转弯曲疲劳性能预测方法

IF 5.6 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2025-12-29 DOI: 10.1016/j.scriptamat.2025.117156

Hanlin Che , Hailong Xu , Xu Xu , Zhigang Yang , Hao Chen , Chi Zhang , Jugan Zhang

Carburized steels are widely used in gears and bearings components but exhibit different fatigue failure mechanism. After rotating bending fatigue (RBF) test, broadened distribution of crack initiation sites arose relative to homogeneous materials because of the interaction between residual stress and hardness gradients within the carburized layer. A predictive method was developed to evaluate the fatigue behavior of carburized steels under RBF testing. A parameter with decent linear correlation to fatigue life was established, integrating ideal crack initiation location, non-metallic inclusion size, local Vickers hardness and applied stress. The overall fatigue performance is further controlled by inclusion size, carburized layer depth, and matrix hardness. This work introduces a novel framework that explicitly incorporates both carburized layer gradients and inclusion distribution, enabling reliable prediction of fatigue strength at 10⁷ cycles.

渗碳钢广泛应用于齿轮和轴承部件，但表现出不同的疲劳失效机理。旋转弯曲疲劳（RBF）试验后，由于渗碳层内残余应力和硬度梯度的相互作用，裂纹起裂部位的分布相对均匀材料变宽。提出了一种预测渗碳钢在RBF试验下疲劳性能的方法。综合理想裂纹起裂位置、非金属夹杂物尺寸、局部维氏硬度和外加应力，建立了一个与疲劳寿命具有良好线性相关性的参数。整体疲劳性能进一步受到夹杂物尺寸、渗碳层深度和基体硬度的控制。这项工作引入了一个新的框架，明确地结合了渗碳层梯度和夹杂物分布，能够可靠地预测107次循环的疲劳强度。

引用次数: 0

Anisotropic growth of Ni2(Cr,Mo) ordered phase in proton irradiated Ni-Cr-Mo alloys 质子辐照Ni-Cr-Mo合金中Ni2（Cr,Mo）有序相的各向异性生长

IF 5.6 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia

Pub Date : 2025-12-26 DOI: 10.1016/j.scriptamat.2025.117145

Xavier Quintana , Mackenzie Warwick , Muhammad Jahangir Khan Lodhi , Kevin Field , Julie Tucker , Fei Teng , Trishelle Copeland-Johnson

Ni-Cr-Mo alloys are widely used in the nuclear industry as structural materials due to their high temperature strength and corrosion resistance. Ni-based alloys containing around 33 at.% (Cr+Mo) developed a long-range ordered Ni₂(Cr,Mo) phase after thermal aging and/or irradiation. The ordering mechanism for thermally-aged Ni₂(Cr,Mo) phase is well-understood, characterized to be sluggish, homogeneous, and isotropic. The ordering mechanism for irradiation-induced Ni₂(Cr,Mo) phase is not fully understood, characterized as having rapid formation and demonstrating anisotropic precipitation. This work elucidates the anisotropic precipitation and anisotropic precipitation mechanism of Ni₂(Cr,Mo) after proton irradiation in Ni-Cr-Mo alloys. Selected area electron diffraction and bright-field scanning transmission electron microscopy imaging are used to image superlattice reflections from the ordered phase and irradiation-induced defects, respectively. A higher degree of anisotropic precipitation is observed with increasing dislocation loop and void size; a phenomenon not observed in thermally aged samples.

Ni-Cr-Mo合金因其高温强度和耐腐蚀性能在核工业中广泛用作结构材料。含约33 at的镍基合金。% （Cr+Mo）经热时效和/或辐照后形成长程有序Ni2（Cr,Mo）相。热时效Ni2（Cr,Mo）相的有序机制已经被很好地理解，其特点是缓慢、均匀和各向同性。辐照诱导Ni2（Cr,Mo）相的有序机制尚不完全清楚，具有快速形成和各向异性沉淀的特点。本文研究了Ni-Cr-Mo合金中质子辐照后Ni2（Cr,Mo）的各向异性析出及其各向异性析出机理。选择区域电子衍射成像和亮场扫描透射电子显微镜成像分别对有序相和辐照缺陷的超晶格反射成像。随着位错环和空洞尺寸的增大，各向异性析出程度增大；在热老化样品中没有观察到的现象。

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