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Unveiling bonding heterogeneity-driven anharmonicity and ultralow lattice thermal conductivity in NbSe2Br2: A machine learning accelerated discovery 揭示NbSe2Br2中键合异质驱动的非调和性和超低晶格导热性:机器学习加速发现
IF 4 2区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2026-01-14 DOI: 10.1063/5.0304675
Zihan Dong, Yinglin Guan, Minru Wen, Le Huang
Transition metal chalcogenide halide (TM–Ch–X) compounds with significant heterogeneity in their chemical bonding have immense potential for thermoelectric applications. Their mixed ionic–covalent bonding nature, combined with intrinsic low lattice symmetry, provides a favorable platform for achieving strong lattice anharmonicity and ultralow lattice thermal conductivity. In this work, we developed a temperature-included crystal graph convolutional neural network to accurately predict mode-resolved Grüneisen parameters, a key descriptor of lattice anharmonicity. Using this approach, two-dimensional NbSe2Br2 is identified as a thermoelectric candidate with strong anharmonicity and ultralow lattice thermal conductivity. First-principles results reveal that the strong anharmonic lattice dynamics originate from its weak and heterogeneous chemical bonding, further leading to ultralow lattice thermal conductivity. NbSe2Br2 also exhibits favorable electronic transport behavior, resulting in a maximum ZT of 1.63. Our work provides a theoretical understanding of the origin of low lattice thermal conductivity in TM–Ch–X compounds with bonding heterogeneity and should encourage further exploration of potential thermoelectric materials.
过渡金属硫系卤化物(TM-Ch-X)化合物具有明显的化学键非均质性,具有巨大的热电应用潜力。它们的混合离子-共价键性质,结合其固有的低晶格对称性,为实现强晶格非调和性和超低晶格导热性提供了有利的平台。在这项工作中,我们开发了一个包含温度的晶体图卷积神经网络来准确预测模式分辨的grisen参数,这是晶格非调和性的一个关键描述符。利用这种方法,二维NbSe2Br2被确定为具有强非调和性和超低晶格导热系数的热电候选材料。第一性原理结果表明,强非调和晶格动力学源于其弱而非均相的化学键,进一步导致了超低的晶格导热系数。NbSe2Br2也表现出良好的电子输运行为,最大ZT为1.63。我们的工作为具有键非均质性的TM-Ch-X化合物的低晶格热导率的起源提供了理论理解,并应鼓励进一步探索潜在的热电材料。
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引用次数: 0
Ultrafast atomic dimerization of Peierls distortion in semimetal molybdenum ditelluride 半金属二碲化钼peerls畸变的超快原子二聚化
IF 4 2区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2026-01-14 DOI: 10.1063/5.0289803
Zhong Wang, Chunlong Hu, Changchang Gong, Fuyong Hua, Qian You, Mingkui Wang, Wenxi Liang
Semimetal molybdenum ditelluride (1T′-MoTe2) possesses diverse phase transitions, enriching its application prospects. The structural response during these transitions is crucial to understanding the underlying mechanisms, but the desired details of pathway and time span are still insufficient. Here, we investigate the lattice evolution in few-layer 1T′-MoTe2 after photoexcitation, using ultrafast electron diffraction and density functional theory (DFT) calculations. The observed complex lattice responses with unintuitively evolving Bragg peak intensity and interplanar spacing are best interpreted as the combination of shear displacement and Mo–Mo bond shortening in a few picoseconds, and a metastable structure in nanoseconds, based on the analyses of structure factor and pair distribution function. The DFT calculations reveal that photodoped electrons induce population change of the antibonding states close to the Fermi level, leading to shear displacement and dimerization of Mo pairs. Our findings present valuable insights for elucidating the picture of Peierls distortion in 1T′-MoTe2.
半金属二碲化钼(1T′-MoTe2)具有多种相变,丰富了其应用前景。这些转变过程中的结构反应对于理解潜在机制至关重要,但对途径和时间跨度的期望细节仍然不足。本文利用超快电子衍射和密度泛函理论(DFT)计算,研究了光激发后1T ' -MoTe2的晶格演化。基于结构因子和对分布函数的分析,可以很好地解释为在几皮秒内剪切位移和Mo-Mo键缩短的结合,以及在纳秒内的亚稳结构。DFT计算表明,光掺杂电子诱导反键态的居群变化接近费米能级,导致剪切位移和Mo对二聚化。我们的研究结果为阐明1T ' -MoTe2中peerls畸变的图像提供了有价值的见解。
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引用次数: 0
Enhanced photocurrent and responsivity of Bi2O2Se nanosheet near-infrared photodetector by in situ surface growth of Te nanowires Te纳米线原位生长增强Bi2O2Se纳米片近红外光电探测器的光电流和响应率
IF 4 2区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2026-01-14 DOI: 10.1063/5.0311580
Guangcan Wang, Siying Gao, Yinghui Sun, Zixu Sa, Pengsheng Li, Yanxue Yin, You Meng, SenPo Yip, Zai-xing Yang
The intrinsically weak optical absorption and limited photocarrier separation of atomically thin two-dimensional (2D) materials often limit the photodetector performance. Here, we report an in situ surface growth strategy for preparing a Bi2O2Se/Te heterojunction via a low-temperature chemical vapor deposition method. One-dimensional Te nanowires directly grow on 2D Bi2O2Se nanosheets, forming a clean van der Waals interface and enhancing optical absorption capacity. The Bi2O2Se/Te heterostructure exhibits excellent optoelectronic performance, including an enhanced photocurrent of 1.12 μA, a high responsivity of 50 A/W, and a fast response speed of 32/>168 ms. The enhanced photocurrent and responsivity arise from the efficient electron injection from Te to Bi2O2Se, and hole trapping at the heterointerface. This work demonstrates a non-destructive approach for preparing high-quality heterojunctions and provides an effective pathway for next-generation high-performance near-infrared photodetectors.
原子薄二维材料固有的弱光吸收和有限的光载流子分离往往限制了光电探测器的性能。在这里,我们报告了一种原位表面生长策略,通过低温化学气相沉积方法制备Bi2O2Se/Te异质结。一维Te纳米线直接生长在二维Bi2O2Se纳米片上,形成干净的范德华界面,增强了光吸收能力。Bi2O2Se/Te异质结构具有优异的光电性能,光电流增强1.12 μA,响应率高达50 a /W,响应速度高达32/&;gt;168 ms。Te向Bi2O2Se的有效电子注入和异质界面上的空穴捕获是光电流和响应性增强的主要原因。这项工作展示了一种制备高质量异质结的非破坏性方法,并为下一代高性能近红外光电探测器提供了有效途径。
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引用次数: 0
Petroleum coke-derived porous carbon encapsulating phase change materials for solar-thermal-electricity output 用于太阳能热电输出的石油焦衍生多孔碳封装相变材料
IF 4 2区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2026-01-14 DOI: 10.1063/5.0312880
Jianhua Bian, Lili Wang, Libing Liao, Guocheng Lv
Solar energy utilization is hindered by intermittency, highlighting the urgency of advanced thermal energy storage technologies. Phase change materials (PCMs) are promising candidates but suffer from leakage and poor photothermal performance. Herein, we fabricate hierarchically porous carbon (PCPC) from petroleum coke (a refinery by-product) via a salt-templating method, which serves as an efficient support for paraffin wax (PW) PCMs. Benefiting from the unique porous structure of PCPC, the resulting form-stable composite PCM (PW/PCPC) exhibits remarkable performance, including a high latent heat of 134.4 J g−1, excellent structural stability, and outstanding cycling durability. Simultaneously, the composite realizes an outstanding photothermal conversion efficiency of 89.68%. A key breakthrough is the development of an integrated solar-thermal-electricity conversion system by combining PW/PCPC with a commercial thermoelectric generator. This system delivers a stable power output density of 7.01 W m−2 and can continuously generate electricity using stored thermal energy even after light source removal. This work not only provides a waste valorization strategy for high-performance composite PCMs but also demonstrates their great potential in efficient solar energy harvesting and sustainable power supply, addressing critical challenges in solar energy utilization.
太阳能的利用受到间歇性的阻碍,突出了先进的热能储存技术的紧迫性。相变材料(PCMs)是一种很有前途的材料,但存在泄漏和光热性能差的问题。在此,我们通过盐模板法从石油焦(一种炼油厂副产品)制备分层多孔碳(PCPC),作为石蜡(PW) PCMs的有效载体。得益于PCPC独特的多孔结构,所制得的形态稳定型复合材料PCM (PW/PCPC)具有134.4 J g−1的高潜热、优异的结构稳定性和出色的循环耐久性。同时,该复合材料光热转换效率高达89.68%。一个关键的突破是通过将PW/PCPC与商用热电发电机相结合,开发出一种集成的太阳能-热电转换系统。该系统提供7.01 W m−2的稳定功率输出密度,即使在光源去除后也可以利用储存的热能连续发电。这项工作不仅为高性能复合pcm提供了一种废物增值策略,而且还展示了它们在高效太阳能收集和可持续供电方面的巨大潜力,解决了太阳能利用中的关键挑战。
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引用次数: 0
Cryogenic (Cu64.5Al24Mn11.5)99.5Cr0.5 superelastic alloy with broad temperature window of elastocaloric effect 低温(Cu64.5Al24Mn11.5)99.5Cr0.5超弹性合金,具有弹性热效应的宽温度窗
IF 4 2区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2026-01-14 DOI: 10.1063/5.0313588
Yueping Wang, Jiayu Li, Huaqiu Du, Cong Liu, Daoyong Cong, Jiajing Yang, Bo Yang, Liang Zuo, Zongbin Li
We report giant elastocaloric effect over a broad temperature window from 90 to 420 K in a Cr-doped directionally solidified (Cu64.5Al24Mn11.5)99.5Cr0.5 cryogenic shape memory alloy with ⟨001⟩A preferred orientation. Even at the temperature down to 90 K, the ΔTad values upon loading and unloading can be as large as 6.9 and −5.6 K, respectively. The combination of giant elastocaloric effect and broad temperature range thus yields a pronounced refrigeration capacity of 4.71 J g−1, well beyond those in the cryogenic elastocaloric materials demonstrated before. Moreover, large ΔTad values higher than 7.3 K remain stable for more than 1200 superelastic cycles at liquefied natural gas temperature (∼110 K) with a low degradation rate (5.8 × 10−4 K/cycle), showing great potential for cryogenic elastocaloric cooling applications.
我们报告了在90至420 K的宽温度窗内,cr掺杂定向固化(Cu64.5Al24Mn11.5)99.5Cr0.5低温形状记忆合金中,⟨001⟩具有首选取向的巨大弹性热效应。即使在温度低至90k时,加载和卸载时的ΔTad值也可分别高达6.9和−5.6 K。巨大的弹性热效应和广泛的温度范围相结合,因此产生了4.71焦耳- 1的显著制冷能力,远远超过了之前演示的低温弹性热材料。此外,高于7.3 K的ΔTad值在液化天然气温度(~ 110 K)下保持稳定超过1200次超弹性循环,降解率低(5.8 × 10−4 K/循环),显示出低温弹性热冷却应用的巨大潜力。
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引用次数: 0
214 MW/cm2 vertical β -Ga2O3 UMOSFETs enabled by HF sidewall treatment 通过HF侧壁处理实现214 MW/cm2的垂直β -Ga2O3 umosfet
IF 4 2区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2026-01-13 DOI: 10.1063/5.0310882
Anjing Luo, Gaofu Guo, Zhucheng Li, Zhili Zou, Xuanze Zhou, Tiwei Chen, Li Zhang, Guangwei Xu, Chunhong Zeng, Xiaodong Zhang, Wenhua Shi, Yong Cai, Shibing Long, Zhongming Zeng, Baoshun Zhang
Vertical β-Ga2O3 U-shaped trench structures (UMOSFETs) incorporating current-blocking layers typically suffer from increased on-resistance, primarily caused by deep-level defect states in the trench sidewalls that trap free electrons. In this study, the hydrofluoric acid (HF) sidewall treatment was introduced prior to gate dielectric deposition to modify the trench surface. This process enables the effective incorporation of fluorine atoms into the sidewall region, increasing the electron concentration and mitigating the compensation associated with deep acceptor levels from heavy nitrogen implantation. As a result, the forward conduction is improved. In addition, the HF treatment partially passivates surface and interface traps and provides a mild polishing effect, which slightly reduces surface roughness. These changes help suppress interface scattering and further enhance carrier transport. The fabricated vertical β-Ga2O3 UMOSFETs achieved a specific on-resistance of 6.0 mΩ cm2, a channel mobility of 19.1 cm2/V s, and a breakdown voltage of 1132 V. These results demonstrate that HF sidewall treatment provides a simple and efficient surface engineering approach for significantly enhancing the conduction performance and overall electrical characteristics of β-Ga2O3 UMOSFETs.
含有电流阻断层的垂直β-Ga2O3 u型沟槽结构(umosfet)通常会受到导通电阻增加的影响,这主要是由于沟槽侧壁的深层缺陷状态会捕获自由电子。在本研究中,在栅极介质沉积之前引入氢氟酸(HF)侧壁处理来修饰沟槽表面。这一过程使氟原子有效地结合到侧壁区域,增加了电子浓度,减轻了重氮注入与深受体水平相关的补偿。因此,正向传导得到了改善。此外,HF处理可以部分钝化表面和界面陷阱,并提供温和的抛光效果,从而略微降低表面粗糙度。这些变化有助于抑制界面散射,进一步增强载流子输运。制备的垂直β-Ga2O3 umosfet的导通电阻为6.0 mΩ cm2,流道迁移率为19.1 cm2/V s,击穿电压为1132 V。这些结果表明,高频侧壁处理为显著提高β-Ga2O3 umosfet的传导性能和整体电学特性提供了一种简单有效的表面工程方法。
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引用次数: 0
Probing cellulose hydrogel dehydration with Brillouin spectroscopy: Insights into mechanical properties 用布里渊光谱探测纤维素水凝胶脱水:对机械性能的洞察
IF 4 2区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2026-01-13 DOI: 10.1063/5.0299927
Mónica G. Simões, Manfred H. Ulz, Bruno B. Ravanello, Kareem Elsayad, Ulrich Hirn, Kristie J. Koski, Caterina Czibula
Hydrogels are three-dimensional networks of hydrophilic polymers that retain large amounts of water and can be tailored for medicine, agriculture, electronics, and cosmetics. Their softness and tunable density complicate contact-based mechanical testing. Here, we explore the mechanics of a cellulose-based hydrogel using Brillouin light scattering (BLS) spectroscopy, a non-contact optical probe. We study micro-fibrillated cellulose hydrogels prepared via two drying routes—a dense, ambient-dried film and a foam-like, freeze-dried aerogel—pre-characterized by tensile testing. BLS is then used to extract longitudinal sound velocity and stiffness in three scattering geometries: reflective backscattering 180a and 90r and transmissive 90a. As expected, the structural arrangement imposed by drying (i.e., material density) dominates the stiffness, resulting in a stiffness of 3 GPa for the aerogel and 19 GPa for the hydrogel film. We further track moisture effects by changing the relative humidity (RH) level (40% RH and 75% RH), which leads to a decrease in frequency shift and a broadening of the Brillouin peaks with increasing RH, and a drop in stiffness by factor two. Time-resolved BLS tracks dehydration kinetics: fully wetting the hydrogel film and merely changing RH produce different Brillouin frequency shift dynamics. These results explore BLS as non-contact method for in situ measurement of mechanical properties during conditioning, with further potential applications during processing of technologically relevant soft and polymeric materials.
水凝胶是由亲水聚合物组成的三维网络,可以保留大量的水,可用于医药、农业、电子和化妆品。它们的柔软度和可调密度使基于接触的机械测试复杂化。在这里,我们使用布里渊光散射(BLS)光谱(一种非接触光学探针)探索纤维素基水凝胶的机制。我们研究了通过两种干燥途径制备的微纤化纤维素水凝胶——一种是密集的、环境干燥的薄膜,另一种是泡沫状的、冷冻干燥的气凝胶——通过拉伸测试预先表征。然后使用BLS提取三种散射几何形状下的纵向声速和刚度:反射后向散射180a和90r以及透射90a。正如预期的那样,干燥所施加的结构安排(即材料密度)主导了刚度,导致气凝胶的刚度为3 GPa,水凝胶膜的刚度为19 GPa。我们通过改变相对湿度(RH)水平(40% RH和75% RH)进一步跟踪湿度影响,这导致频移减少,布里渊峰随着RH的增加而变宽,并且刚度下降。时间分辨BLS跟踪脱水动力学:完全润湿水凝胶膜和仅仅改变RH会产生不同的布里渊频移动力学。这些结果探索了BLS作为一种非接触式方法,在调节过程中原位测量机械性能,在技术相关的软材料和聚合物材料的加工中具有进一步的潜在应用。
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引用次数: 0
Spectroscopic investigation of Fermi level pinning at metal oxide/polymer interfaces and implications for built-in voltage 金属氧化物/聚合物界面上费米能级钉钉的光谱研究及其对内置电压的影响
IF 4 2区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2026-01-13 DOI: 10.1063/5.0305224
Xuerong Zheng, Xiuyuan Lu, Xiaoci Liang, Jinyi Li, Maopeng Xu, Chuan Liu, Jian Lin, Zhiwen Zhou, Wangxiao Jin, Yizheng Jin, Ni Zhao
The built-in potential (Vbi) critically governs charge injection and transport in organic and hybrid optoelectronic devices. While self-assembled monolayers (SAMs) are commonly used to tune electrode work functions, whether this tuning directly translates into controllable Vbi remains unresolved due to possible Fermi level pinning. This study systematically investigates how interface pinning influences the energy level landscape and Vbi in poly[N,N′-bis(4-butylphenyl)-N,N′-bis(phenyl)benzidine] (poly-TPD) diodes fabricated on SAM-modified NiOx substrates. By tailoring the substrate work function (Φsub) with SAMs, we achieve precise tuning over a wide range (4.3–5.7 eV). Combining electro-modulated absorption spectroscopy, Kelvin probe measurements, and numerical simulations, we find that pinning emerges in poly-TPD when Φsub ≥ 4.7 eV and quantify how Vbi evolves in both pinned and unpinned regimes. The simulations reproduce the observed transition, which is triggered when Φsub exceeds a threshold of approximately 4.9 eV, corresponding to the hole-accepting level in poly-TPD with a state density of ∼2 × 1020 cm−3. Furthermore, both the interfacial potential bending in the pinned state and the polaron signal intensity increase monotonically with Φsub. This work reveals that charge transfer between the substrate and polymer pins Vbi, an insight that provides a mechanistic basis for interface designing in oxide/SAM-based organic electronic devices.
在有机光电器件和混合光电器件中,内建电位(Vbi)对电荷注入和输运起着至关重要的作用。虽然自组装单层(sam)通常用于调整电极功函数,但由于可能的费米能级钉住,这种调整是否直接转化为可控的Vbi仍未解决。本研究系统地研究了在sam修饰的NiOx衬底上制备的聚[N,N ' -双(4-丁基苯基)-N,N ' -双(苯基)联苯胺](聚tpd)二极管中界面钉扎对能级景观和Vbi的影响。通过使用SAMs定制基板功函数(Φsub),我们实现了宽范围(4.3-5.7 eV)的精确调谐。结合电调制吸收光谱、开尔文探针测量和数值模拟,我们发现当Φsub≥4.7 eV时,聚tpd中出现了钉住现象,并量化了在钉住和未钉住状态下Vbi的演变。模拟重现了观察到的跃迁,当Φsub超过约4.9 eV的阈值时触发,对应于状态密度为~ 2 × 1020 cm−3的poly-TPD中接受孔的水平。随着Φsub的增大,界面电位弯曲和极化子信号强度均单调增加。这项工作揭示了衬底和聚合物引脚Vbi之间的电荷转移,这一见解为氧化物/萨姆基有机电子器件的界面设计提供了机制基础。
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引用次数: 0
Spin wave interference-based efficient neuromorphic computing 基于自旋波干扰的高效神经形态计算
IF 4 2区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2026-01-13 DOI: 10.1063/5.0300892
, Ayush K Gupta, Aman Khosla, John Rex Mohan, Sourabh Manna, Joseph Vimal Vas, Rajdeep Singh Rawat, Yasuhiro Fukuma, Rohit Medwal
We demonstrate the design of a neuromorphic hardware, spin wave interference device (SWID), utilizing micromagnetic simulations, for performing feature extraction and classification of binary digit patterns. The SWID aims to reduce the weight computations in artificial neural network (ANN) implementations allowing for low power computing and faster inference. We achieve the direct classification of multibit binary input pulse schemes through synaptic behavior and interference of spin waves. We showcase the versatility of SWID's information processing capabilities across two-bit ranges, 4-bit and 6-bit binary digit data, by effectively controlling the nonlinearity and interference of spin waves with external input current pulses. The performance of the SWID with 4-bit and 6-bit digit pattern classification ability is tested for image recognition tasks with the Modified National Institute of Standards and Technology handwritten image database in a feed forward neural network. Though achieving 84.7% accuracy in image recognition, this SWID-based network reduces the weight computation by 99.4% as compared to the software-ANN, showcasing its capability for faster decision making. This huge reduction in computations offers great benefits to ANN applications in edge devices and memory constraint devices. These results underscore the potential of spin wave-based SWID in designing power efficient neuromorphic hardware.
我们展示了一个神经形态硬件的设计,自旋波干扰装置(SWID),利用微磁模拟,执行特征提取和二进制数字模式分类。SWID旨在减少人工神经网络(ANN)实现中的权重计算,从而实现低功耗计算和更快的推理。我们利用自旋波的突触行为和干涉实现了多比特二进制输入脉冲方案的直接分类。通过有效地控制自旋波的非线性和外部输入电流脉冲的干扰,我们展示了SWID在2位范围、4位和6位二进制数据的信息处理能力的通用性。在前馈神经网络中,对具有4位和6位数字模式分类能力的SWID进行了图像识别任务的测试,测试了SWID在改进的美国国家标准与技术研究院手写图像数据库中的性能。尽管在图像识别中实现了84.7%的准确率,但与软件ann相比,该基于swift的网络将权重计算减少了99.4%,显示出其更快决策的能力。这种计算量的大幅减少为边缘设备和内存约束设备中的人工神经网络应用提供了巨大的好处。这些结果强调了基于自旋波的SWID在设计节能神经形态硬件方面的潜力。
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引用次数: 0
A weakness breakdown model of a BOPP film based on blister growth under cyclic pulsed voltage 循环脉冲电压下基于水泡生长的BOPP薄膜的弱击穿模型
IF 4 2区 物理与天体物理 Q2 PHYSICS, APPLIED Pub Date : 2026-01-13 DOI: 10.1063/5.0310856
Yunxiao Zhang, Jiaxin Liu, Jiarui Zhang, Yuhao Liu, Hao Hu
The investigation of failure mechanisms in thin-film materials has consistently been a critical aspect of ensuring the reliability of energy storage devices. In this study, full-lifecycle pulsed electrical aging tests were conducted on biaxially oriented polypropylene (BOPP) films. Experimental results reveal that the blisters formed on the surface of electrically aged BOPP films are cavity-structured bubbles, which essentially represent a distinct form of “latent electrical weakness” arising from irreversible material degradation under multi-field electro–thermo–mechanical coupling. Furthermore, a physical model and equivalent impedance were established for these bubbles, providing additional evidence that the blisters play a decisive role in the degradation of the breakdown performance of BOPP films.
薄膜材料失效机制的研究一直是确保储能装置可靠性的关键方面。本研究对双轴取向聚丙烯(BOPP)薄膜进行了全生命周期脉冲电老化试验。实验结果表明,电老化BOPP薄膜表面形成的水泡是空腔结构气泡,本质上代表了多场电-热-机械耦合下材料不可逆降解的一种独特形式的“潜在电弱点”。此外,建立了这些气泡的物理模型和等效阻抗,进一步证明了水泡在BOPP薄膜击穿性能的退化中起决定性作用。
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引用次数: 0
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Applied Physics Letters
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