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A Survey of Empirical Atomic Potentials for Inorganic Perovskites 无机钙钛矿的经验原子势研究
IF 2.7 3区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-07-03 DOI: 10.1007/s10338-025-00626-4
Zi-Hao Xu, Chuan-Xin Cui, Jin-Wu Jiang

Inorganic perovskites, a class of materials with the general formula ABX3, exhibit a wide range of electronic, dielectric, and structural properties, making them pivotal in energy, electronics, and catalysis applications. Accurate atomistic simulations of these materials require accurate interatomic potentials that capture both short-range and long-range interactions. While first-principles methods are of high accuracy, empirical and machine learning potentials remain essential for large-scale simulations. This survey categorizes and reviews the atomic potentials used in inorganic perovskite modeling based on how they treat electrostatic interactions: potentials without charges, potentials with constant charges, and potentials with variable charges. Given the ionic nature of perovskites, we emphasize the importance of charge treatment, and each class of potentials is discussed in detail with representative examples, functional forms, and application scenarios. For comparison, we perform molecular dynamics simulations to calculate the critical temperature for the phase transition of the perovskite CsPbI3 with available empirical potentials, highlighting their strengths and limitations in capturing structural evolution. Finally, we outline future directions for developing more accurate and transferable atomic potentials for inorganic perovskites. We hope that this review can serve as a guiding resource for researchers who are starting to perform simulations for inorganic perovskites.

无机钙钛矿是一类通式为ABX3的材料,具有广泛的电子、介电和结构特性,在能源、电子和催化应用中至关重要。这些材料的精确原子模拟需要精确的原子间电位,以捕获短程和远程相互作用。虽然第一性原理方法具有很高的准确性,但经验和机器学习的潜力对于大规模模拟仍然至关重要。本文根据处理静电相互作用的方式,对无机钙钛矿模型中使用的原子势进行了分类和回顾:不带电荷的势、带恒定电荷的势和带可变电荷的势。鉴于钙钛矿的离子性质,我们强调电荷处理的重要性,并详细讨论了每一类电位的代表性例子,功能形式和应用场景。为了进行比较,我们进行了分子动力学模拟,以计算钙钛矿CsPbI3的相变临界温度,并利用现有的经验电位,突出了它们在捕捉结构演变方面的优势和局限性。最后,我们概述了未来发展更准确和可转移的无机钙钛矿原子势的方向。我们希望这篇综述可以作为开始对无机钙钛矿进行模拟的研究人员的指导资源。
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引用次数: 0
Fractal-Based Acoustic Metamaterials Coupling with Micro-Perforation for Low-Frequency Sound Absorption 基于分形的声学超材料与微穿孔耦合用于低频吸声
IF 2.7 3区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-07-03 DOI: 10.1007/s10338-025-00625-5
Dongxing Cao, Liming Wang, Junru Wang, Jianfei Wang, Xiangying Guo, Shuai Huang

Acoustic metamaterials (AMs) exhibit outstanding sound absorption performance due to their customizable design. In this work, a low-frequency sound-absorbing metamaterial plate, which combines a fractal-based labyrinth acoustic metamaterial (FLAM) and a micro-perforation panel, is proposed. The theoretical, simulation, and experimental methods are used to comprehensively examine the sound absorption performance. A triangular fractal curve is first introduced, and the combined FLAM model is constructed. An equivalent straight channel model is developed to study the effects of the structural parameters on the sound absorption coefficients. The finite element analysis (FEA) is further conducted to validate the theoretical results. All the findings indicate that the proposed combined FLAM exhibits excellent sound absorption performance at a deep sub-wavelength scale, with absorption coefficients of 0.89, 0.98, and 1.00 for the first three fractal orders, respectively. Finally, the prototypes are fabricated, and the impedance tube experiments are conducted, yielding results that align closely with both analytical and FEA results. Notably, the sound absorption performance of large-area sound-absorbing plates is also investigated by splicing two/four FLAMs together, demonstrating a relative absorption bandwidth exceeding 35%. This work offers a viable alternative to low-frequency sound-absorbing materials for potential engineering applications.

声学超材料(AMs)由于其可定制的设计而表现出出色的吸声性能。本文提出了一种结合分形迷宫声学超材料(FLAM)和微穿孔板的低频吸声超材料板。采用理论、仿真和实验等方法对吸声性能进行了综合研究。首先引入三角形分形曲线,建立了复合FLAM模型。建立了等效直线通道模型,研究了结构参数对吸声系数的影响。通过有限元分析对理论结果进行了验证。结果表明,复合FLAM在深亚波长尺度上具有良好的吸声性能,前三个分形阶的吸声系数分别为0.89、0.98和1.00。最后,制作了原型,并进行了阻抗管实验,得到了与分析和有限元结果一致的结果。值得注意的是,通过将2 / 4个flam拼接在一起,研究了大面积吸声板的吸声性能,表明其相对吸收带宽超过35%。这项工作为潜在的工程应用提供了一种可行的低频吸声材料替代方案。
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引用次数: 0
Green’s Function for Two-Dimensional Piezoelectric Quasicrystals Containing Elliptical Defects 含椭圆缺陷的二维压电准晶体的格林函数
IF 2.7 3区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-06-26 DOI: 10.1007/s10338-025-00615-7
Tangrui Lai, Xiaoyu Fu, Xiang Mu, Liangliang Zhang, Yang Gao

Based on the linear elasticity theory of quasicrystals, this study addresses two defect problems in two-dimensional piezoelectric quasicrystals: rigid inclusions and holes. Using the Stroh formalism, Green’s function solutions are obtained for these defects under concentrated and uniformly distributed forces. Numerical examples are presented to analyze the mechanical behavior when loads are applied at various positions, including the center, outside, on the boundary, and at infinity of the elliptical defect. The study emphasizes the significant impact of the phonon line force on the distribution of key physical quantities. Results show that elliptical defects significantly disrupt multiple physical fields, leading to substantial variations in displacement and potential at the hole boundaries and pronounced stress concentrations. The stress in the phason field near the elliptical defect boundary exhibits complex variations under loading conditions, and the piezoelectric effect becomes more pronounced. These findings provide critical guidance for designing quasicrystal-based smart materials with controlled defect responses.

基于准晶体的线弹性理论,研究了二维压电准晶体的两个缺陷问题:刚性夹杂和孔洞。利用Stroh的形式,得到了这些缺陷在集中和均匀分布力作用下的格林函数解。通过数值算例分析了在椭圆缺陷的中心、外侧、边界和无穷远处施加载荷时的力学行为。研究强调声子线力对关键物理量分布的重要影响。结果表明,椭圆缺陷显著破坏了多个物理场,导致井界位移和势发生较大变化,应力集中明显。在加载条件下,椭圆缺陷边界附近的相场应力表现出复杂的变化,压电效应更加明显。这些发现为设计具有可控缺陷响应的准晶体智能材料提供了重要指导。
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引用次数: 0
A New Three-Dimensional Voronoi Cell Finite Element Method for Particle-Reinforced Composites 一种新的颗粒增强复合材料三维Voronoi单元有限元方法
IF 2.7 3区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-06-18 DOI: 10.1007/s10338-025-00618-4
Huici Dong, Ran Guo

This paper proposes a state-of-the-art three-dimensional Voronoi cell finite element method (3D VCFEM) aimed at investigating the mechanical properties of particle-reinforced composites (PRCs) in space under different microstructural properties. Firstly, the modified residual energy generalized function of 3D VCFEM was proposed by applying the hybrid stress element method, and the element format of the 3D Voronoi element was constructed. On this basis, the interaction between the matrix and the inclusions was considered, and the higher-order stress function including the interaction stress term was constructed. Secondly, to solve the difficulty of integrating easily due to the complexity and irregularity of the integration region in space, Delaunay tetrahedra were introduced within the 3D Voronoi element for mesh refinement. It simplified the integration process. Finally, to verify the accuracy and efficiency of the 3D VCFEM model, comparative models of 3D VCFENM and FEM were established for analysis and discussion. The stress field and strain field were compared and analyzed for the first time. An example was also given for the presence of a large number of randomly distributed inclusion particles. The results showed that under the same accuracy, 3D VCFEM had the advantages of convenient mesh delineation and high computational efficiency compared with FEM, which provided a new way of thinking to analyze the actual PCRs.

本文提出了一种三维Voronoi单元有限元方法(3D VCFEM),旨在研究颗粒增强复合材料(prc)在不同微观结构性能下的空间力学性能。首先,应用混合应力单元法提出了三维VCFEM的修正剩余能量广义函数,并构建了三维Voronoi单元的单元格式;在此基础上,考虑了基体与夹杂物的相互作用,构造了包含相互作用应力项的高阶应力函数。其次,为了解决积分区域在空间上的复杂性和不规则性所带来的不易积分的问题,在三维Voronoi单元中引入Delaunay四面体进行网格细化;它简化了集成过程。最后,为了验证三维VCFEM模型的准确性和效率,建立了三维VCFEM与有限元模型的对比模型进行分析和讨论。首次对应力场和应变场进行了对比分析。并给出了存在大量随机分布的夹杂颗粒的例子。结果表明,在相同精度下,三维VCFEM与FEM相比具有网格划分方便、计算效率高的优点,为实际pcr分析提供了新的思路。
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引用次数: 0
Non-destructive Testing of Envelope Material Based on Wave Propagation Characteristics 基于波传播特性的包膜材料无损检测
IF 2.7 3区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-06-10 DOI: 10.1007/s10338-025-00616-6
Jing Cao, Bo Yuan, Kai Wang, Jun Wu, Zheng-Yang Li, Yanchu Yang, Dongjia Yan, Peijun Wei

Long-duration vehicles in near space have achieved great success; however, the non-destructive testing (NDT) methods for the envelope materials of such long-duration vehicles remain blank. In this paper, we propose the air-coupled ultrasonic NDT method theoretically. In the theoretical analysis process, the envelope material is simplified as an orthogonal sandwich structure. To calculate the displacement and stress fields of each medium, the state vectors are established and the transfer matrices of the material from the upper interface to the lower interface are obtained by using boundary conditions. Then, linear equations about the amplitude of reflected and transmitted waves are derived by combining the coupling boundary conditions of air and solid. The effects of incident angles, inflation of the envelope material, and debonding of the interfaces on the transmission coefficients are considered. The results show that the air-coupled ultrasonic NDT of the envelope material can be carried out in the pre-inflated state. Finally, a method for identifying interface debonding is proposed based on judging transmission coefficients within a certain frequency range.

近空间长寿命飞行器取得巨大成功;然而,对于这种长寿命车辆外壳材料的无损检测方法仍然是空白。本文从理论上提出了空气耦合超声无损检测方法。在理论分析过程中,将包络材料简化为正交夹层结构。为了计算各介质的位移场和应力场,建立了状态向量,并利用边界条件得到了材料从上界面到下界面的传递矩阵。然后,结合空气与固体的耦合边界条件,导出了反射波和透射波振幅的线性方程。考虑了入射角、包壳材料膨胀和界面脱粘对透射系数的影响。结果表明,空气耦合超声无损检测可以在预充气状态下进行。最后,提出了一种基于判断一定频率范围内传输系数的界面脱粘识别方法。
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引用次数: 0
Meshfree Dynamic Analysis of Functionally Graded Rectangular Plates with Varying Thickness in Supersonic Flow and Thermal Environment 变厚度功能梯度矩形板在超音速流动和热环境中的无网格动力学分析
IF 2.7 3区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-06-06 DOI: 10.1007/s10338-025-00612-w
Jinmi Kim, Kwangil Ri, Songhun Kwak, Unbok Jong

In this paper, the free vibration and stationary stochastic response of functionally graded (FG) rectangular plates with varying thickness in supersonic flow and thermal environment are analyzed. Two types of material property variations of FG plates with varying thickness are considered: the variation along the direction perpendicular to the mid-surface and that along the direction perpendicular to the bottom surface. Considering the effects of aerodynamic pressure and thermal load, the governing equations of motion of FG plates with varying thickness are derived using Hamilton’s principle within the framework of first-order shear deformation theory. A meshfree Jacobi radial point interpolation (Jacobi-RPI) shape function is constructed by combining the Jacobi polynomials and radial basis to approximate the displacement components of the plate. The accuracy and reliability of the present approach are confirmed through sufficient comparisons with numerical results from the published literature and the finite element software ABAQUS. Finally, the effects of different parameters on the free vibration and stationary stochastic response of FG plates are investigated.

本文分析了变厚度功能梯度矩形板在超音速流动和热环境下的自由振动和平稳随机响应。考虑了两种不同厚度FG板材料性能的变化:垂直于中表面方向的变化和垂直于底面方向的变化。考虑气动压力和热载荷的影响,在一阶剪切变形理论的框架下,利用Hamilton原理推导了变厚度FG板的运动控制方程。将雅可比多项式与径向基相结合,构造了无网格雅可比径向点插值(Jacobi- rpi)形状函数,逼近板的位移分量。通过与已发表文献和有限元软件ABAQUS的数值结果进行充分比较,证实了本文方法的准确性和可靠性。最后,研究了不同参数对FG板自由振动和平稳随机响应的影响。
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引用次数: 0
Effects of Temperature, Loading Frequency, Stress Amplitude, and Stress Ratio on the Low-Cycle Fatigue Behavior of FeMnSiCrNi Shape Memory Alloys 温度、加载频率、应力幅值和应力比对FeMnSiCrNi形状记忆合金低周疲劳行为的影响
IF 2.7 3区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-06-06 DOI: 10.1007/s10338-025-00617-5
Bo Xu, Beihai Huang, Sen Tang, Xiang Xu, Huabei Peng, Chong Wang, Qingyuan Wang

FeMnSi-based shape memory alloys (SMAs) have great applied potential to large-scale structures in civil engineering, especially as an aseismic structural material. Low-cycle fatigue performance is one of the most important properties of FeMnSi-based SMA aseismic materials. However, the low-cycle fatigue behavior of such SMAs, especially the stress-controlled low-cycle fatigue behavior (with ratchetting effect), has not been clearly understood. In this work, the low-cycle fatigue behavior of the FeMnSiCrNi SMAs subjected to stress-controlled cyclic tension–compression loads is investigated, and the effects of temperature, loading frequency, stress amplitude, and stress ratio are addressed. By analyzing the cyclic stress–strain response, fatigue fracture surface morphology, dissipation energy, ratchetting strain, and equivalent damping ratio, the mechanisms behind the temperature-, loading frequency-, stress amplitude-, and stress ratio-dependent low-cycle fatigue behavior are discussed. The results show that the plasticity, martensitic transformation, and/or the ratchetting strain caused by their tension–compression asymmetry are the decisive factors affecting the low-cycle fatigue behavior of FeMnSiCrNi SMAs.

femnsi基形状记忆合金在土木工程中具有很大的应用潜力,特别是作为一种抗震结构材料。低周疲劳性能是femnsi基SMA抗震材料的重要性能之一。然而,此类sma的低周疲劳行为,特别是应力控制的低周疲劳行为(具有棘轮效应)尚未得到明确的认识。在这项工作中,研究了FeMnSiCrNi sma在应力控制的循环拉压载荷下的低周疲劳行为,并讨论了温度、加载频率、应力幅值和应力比的影响。通过分析循环应力-应变响应、疲劳断口形貌、耗散能、棘轮应变和等效阻尼比,讨论了温度、加载频率、应力幅值和应力比相关的低周疲劳行为背后的机制。结果表明,塑性、马氏体相变和/或拉压不对称引起的棘轮应变是影响FeMnSiCrNi sma低周疲劳行为的决定性因素。
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引用次数: 0
Ballistic Performance of an FRP Helmet-Head System 玻璃钢头盔-头部系统的弹道性能
IF 2.7 3区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-06-04 DOI: 10.1007/s10338-025-00614-8
Y. J. Liu, S. H. Xin, H. M. Wen

The purpose of this paper is to make an assessment on the performance of a fiber reinforced plastic (FRP) helmet-head system subjected to ballistic impact. Firstly, a finite element (FE) model for the human head is developed. Constitutive models for each component of the head are determined and, in particular, strain rate effects of the compact bone of the skull and the hyperelastic property of the scalp are taken into account for the first time. Secondly, an FE model for Kevlar fiber reinforced plastic (KFRP) helmet is constructed based on the personal armor system for ground troops (PASGT) helmet. Recently developed dynamic constitutive models for metals and FRP laminates are employed for full metal jacketed (FMJ) bullet and the KFRP helmet. Finally, both the head and the helmet models are validated against available test data. Furthermore, the effects of various factors such as padding system, impact position, and projectile type on the ballistic performance of the helmet-head system have been systematically investigated with special attention being paid to the severity of head injury. It is found that the performance of the helmet with OA foam is advantageous over that of the helmet with strap-netting in head injury prevention. It is also found that a lower velocity (358 m/s) FMJ bullet poses more threats to head injury than a higher velocity (610 m/s) fragment-simulating projectile for the PASGT helmet-head system.

本文的目的是评估纤维增强塑料(FRP)头盔系统在弹道冲击下的性能。首先,建立了人体头部的有限元模型。确定了头部各组成部分的本构模型,特别是首次考虑了颅骨致密骨的应变率效应和头皮的超弹性特性。其次,以地面部队单兵装甲系统(PASGT)头盔为基础,建立了凯夫拉纤维增强塑料(KFRP)头盔的有限元模型。采用最新建立的金属和玻璃钢复合材料动态本构模型对全金属夹套(FMJ)子弹和KFRP头盔进行了研究。最后,根据可用的测试数据对头部和头盔模型进行验证。此外,系统地研究了填充系统、冲击位置和弹丸类型等因素对头盔-头部系统弹道性能的影响,并特别关注头部损伤的严重程度。结果表明,OA泡沫安全帽在防头部损伤方面优于带网安全帽。在PASGT头盔-头部系统中,较低速度(358 m/s)的FMJ子弹比较高速度(610 m/s)的破片模拟弹对头部损伤的威胁更大。
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引用次数: 0
Deep Learning-Based Identification of Cracks Using Ultrasonic Phased-Array Images 基于深度学习的超声相控阵图像裂纹识别
IF 2.7 3区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-06-02 DOI: 10.1007/s10338-024-00576-3
Lijuan Yang, Huan Liu, Desheng Wu, Zhibo Yang, Xuefeng Chen, Shaohua Tian

In order to realize the automatic recognition and classification of cracks with different depths, in this study, several deep convolutional neural networks including AlexNet, ResNet, and DenseNet were employed to identify and classify cracks at different depths and in various materials. An analysis process for the automatic classification of crack damage was presented. The image dataset used for model training was obtained from scanning experiments on aluminum and titanium alloy plates using an ultrasonic phased-array flaw detector. All models were trained and validated with the dataset; the proposed models were compared using classification precision and loss values. The results show that the automatic recognition and classification of crack depth can be realized by using the deep learning algorithm to analyze the ultrasonic phased array images, and the classification precision of DenseNet is the highest. The problem that ultrasonic damage identification relies on manual experience is solved.

为了实现对不同深度裂缝的自动识别和分类,本研究采用了AlexNet、ResNet、DenseNet等深度卷积神经网络对不同深度、不同材质的裂缝进行识别和分类。提出了一种裂纹损伤自动分类的分析方法。用于模型训练的图像数据集是利用超声相控阵探伤仪对铝合金和钛合金板进行扫描实验得到的。使用该数据集对所有模型进行训练和验证;通过分类精度和损失值对所提模型进行了比较。结果表明,利用深度学习算法对超声相控阵图像进行分析,可以实现裂纹深度的自动识别与分类,且DenseNet的分类精度最高。解决了超声损伤识别依赖人工经验的问题。
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引用次数: 0
First-Principles Investigation of the Structural, Electronic, Vibrational, Elastic, and Piezoelectric Properties of Bulk InTe 块状铟的结构、电子、振动、弹性和压电性质的第一性原理研究
IF 2.7 3区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-05-28 DOI: 10.1007/s10338-025-00611-x
Mounaim Bencheikh, Zakariae Darhi, Larbi El Farh

This study investigates the structural, electronic, vibrational, and mechanical properties of cubic InTe using density functional theory and density functional perturbation theory. The results reveal the metallic character of cubic InTe, as indicated by its electronic structure and density of states. The dynamic stability of the material is confirmed by phonon dispersion analysis, with no imaginary frequencies observed. The Debye temperature (172.276 K) and melting temperature (1092.832 K) suggest excellent thermal resistance. A shear modulus of 18.20 GPa, Poisson’s ratio of 0.343, and Pugh’s ratio ((B/G)) of 2.87 support mechanical stability and indicate ductility. Isotropic dielectric properties, with Born effective charges of −3.768 for both In and Te atoms, highlight potential ferroelectric applications. These findings emphasize InTe’s suitability for electronic and construction applications.

本研究利用密度泛函理论和密度泛函微扰理论研究立方钛的结构、电子、振动和力学性能。结果揭示了立方铟钛的金属特性,如其电子结构和态密度。通过声子色散分析证实了材料的动态稳定性,没有观察到虚频率。Debye温度(172.276 K)和熔融温度(1092.832 K)显示出优异的耐热性。剪切模量为18.20 GPa,泊松比为0.343,Pugh比((B/G))为2.87,保证了力学稳定性,表明了延性。In和Te原子的玻恩有效电荷均为−3.768,各向同性介电特性突出了铁电的潜在应用。这些发现强调了InTe在电子和建筑应用中的适用性。
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引用次数: 0
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Acta Mechanica Solida Sinica
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