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Iterated learning and multiscale modeling of history-dependent architectured metamaterials 历史依赖性结构超材料的迭代学习和多尺度建模
IF 3.4 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-07-19 DOI: 10.1016/j.mechmat.2024.105090

Neural network based models have emerged as a powerful tool in multiscale modeling of materials. One promising approach is to use a neural network based model, trained using data generated from repeated solution of an expensive small scale model, as a surrogate for the small scale model in application scale simulations. Such approaches have been shown to have the potential accuracy of concurrent multiscale methods like FE2, but at the cost comparable to empirical methods like classical constitutive models or parameter passing. A key question is to understand how much and what kind of data is necessary to obtain an accurate surrogate. This paper examines this question for history dependent elastic–plastic behavior of an architected metamaterial modeled as a truss. We introduce an iterative approach where we use the rich arbitrary class of trajectories to train an initial model, but then iteratively update the class of trajectories with those that arise in large scale simulation and use transfer learning to update the model. We show that such an approach converges to a highly accurate surrogate, and one that is transferable.

基于神经网络的模型已成为材料多尺度建模的有力工具。一种很有前途的方法是使用基于神经网络的模型,该模型是利用重复求解昂贵的小尺度模型所产生的数据训练而成的,在应用尺度模拟中作为小尺度模型的替代物。这种方法已被证明具有 FE2 等并行多尺度方法的潜在精度,但成本却与经典构造模型或参数传递等经验方法相当。一个关键问题是了解需要多少数据和哪种数据才能获得准确的代用数据。本文针对建模为桁架的建筑超材料的历史相关弹塑性行为研究了这一问题。我们引入了一种迭代方法,即使用丰富的任意轨迹类别来训练初始模型,然后用大规模模拟中出现的轨迹类别迭代更新轨迹类别,并使用迁移学习来更新模型。我们的研究表明,这种方法可以获得高精度的代用模型,而且是可迁移的。
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引用次数: 0
Multiphysics topology optimization of magnetic materials with continuous magnetization orientations 具有连续磁化方向的磁性材料的多物理拓扑优化
IF 3.4 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-07-18 DOI: 10.1016/j.mechmat.2024.105089

In recent years, magnetic-responsive soft materials with high remanent magnetization have received significant attention due to their capacity for untethered and rapid actuation under magnetic fields, with diverse applications spanning robotics, biomedicine, and vibration mitigation. Most designs of the magnetic soft materials rely on discrete remanent magnetization orientations, which could limit the actuation performance because of the restricted selection of magnetization orientations and potentially cause fabrication challenges due to the sharp changes in magnetization orientations at the interfaces that may induce strong repelling forces. To expand the programmability and improve the fabricability of the magnetic soft materials, we enable design capability with optimal continuous magnetization orientations. This paper proposes a multiphysics topology optimization framework that concurrently optimizes topologies and continuous remanent magnetization distributions in the magnetic soft materials and structures. Employing the proposed approach, we design and investigate problems of letter programming, actuators, and metamaterials with magnetic actuation under large deformations. We demonstrate that the proposed strategy enhances design flexibility, improves performance, eliminates sharp changes in magnetization orientations, and is capable of creating non-intuitive designs that can achieve multiple functionalities. Finally, we prototype our optimized design to highlight its potential to bridge design optimization and direct-ink-writing fabrication of magnetic materials with continuously varying magnetization orientations.

近年来,具有高剩磁的磁响应软材料因其在磁场下的无束缚快速致动能力而备受关注,其应用领域涵盖机器人、生物医学和减震等多个方面。大多数磁性软材料的设计都依赖于离散的剩磁磁化取向,但由于磁化取向的选择受到限制,这可能会限制致动性能,而且由于界面处磁化取向的急剧变化可能会引起强大的排斥力,这可能会给制造带来挑战。为了扩大磁性软材料的可编程性并提高其可制造性,我们实现了最佳连续磁化取向的设计能力。本文提出了一种多物理拓扑优化框架,可同时优化磁性软材料和结构中的拓扑结构和连续剩磁分布。利用所提出的方法,我们设计并研究了大变形情况下的字母编程、致动器和磁致动超材料问题。我们证明了所提出的策略能增强设计灵活性、提高性能、消除磁化方向的急剧变化,并能创造出可实现多种功能的非直观设计。最后,我们制作了优化设计的原型,以突出其在设计优化和磁化方向连续变化的磁性材料的直接墨水写入制造之间架起桥梁的潜力。
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引用次数: 0
Non-linear analysis of anisotropic coated fabric utilizing Variational Asymptotic Method 利用变异渐近法对各向异性涂层织物进行非线性分析
IF 3.4 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-07-17 DOI: 10.1016/j.mechmat.2024.105091

The dimensional reduction of a hyperelastic coated fabric from 3D to 2D is accomplished asymptotically using the Variational Asymptotic Method (VAM). This method integrates constrained calculus of variations and asymptotics. The VAM bifurcates the analysis into two: a 1D through-the-thickness analysis and a 2D reference surface analysis. The 1D analysis leads to the derivation of an asymptotically correct 3D warping functions and a 2D non-linear constitutive law. The 2D non-linear reference surface analysis utilizes the derived 2D non-linear constitutive law to obtain 2D displacements and strains through the 2D non-linear FEA. The classification of 3D strain energy density into distinct orders is enabled by introducing two intrinsic small parameters: 1) a geometric small parameter denoted by the ratio of thickness to characteristic length (h/l1), and 2) a physical small parameter that ensures the largest component of 3D strain is restricted to 20 percent, which is less than 1. The model takes into account both geometric and material nonlinearities. The strain energy function, which describes the anisotropic characteristics of the coated fabric has contributions from the strain energies of fiber, matrix, and fiber-fiber interaction. The findings of the study include analytically derived 3D warping functions, a 2D nonlinear constitutive law, and the prediction of warp and weft stresses and strain for a biaxial loaded tensile specimen. These findings align with the experimental outcomes.

利用变异渐近法(VAM)将超弹性涂层织物的尺寸从三维渐减到二维。该方法综合了约束变分法和渐近法。VAM 将分析一分为二:一维厚度分析和二维参考表面分析。通过一维分析,可推导出渐近正确的三维翘曲函数和二维非线性结构定律。二维非线性参考表面分析利用推导出的二维非线性结构定律,通过二维非线性有限元分析获得二维位移和应变。通过引入两个固有的小参数,可将三维应变能密度划分为不同的阶次:1) 一个几何小参数,由厚度与特征长度之比(h/l≪1)表示;以及 2) 一个物理小参数,确保三维应变的最大分量限制在 20%,即小于 1。描述涂层织物各向异性特征的应变能函数来自纤维、基体和纤维间相互作用的应变能。研究结果包括分析得出的三维翘曲函数、二维非线性构成定律,以及对双轴加载拉伸试样的经纬应力和应变的预测。这些结果与实验结果一致。
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引用次数: 0
A modified constitutive model for whole-life thermal-mechanical fatigue incorporating dynamic strain aging in 316LN stainless steel 包含动态应变老化的 316LN 不锈钢全寿命热机械疲劳修正构成模型
IF 3.4 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-07-17 DOI: 10.1016/j.mechmat.2024.105092

A comprehensive analysis of experimental data is presented for 316LN stainless steel subjected to isothermal and thermal-mechanical fatigue loading conditions within the temperature range of 350–600 °C. The study aims to provide a thorough understanding of the cyclic behavior through meticulous data integration, supplementation, and the use of stress decomposition methods combined with a classical damage evolution definition. The modeling approach employed in this study is based on the classical AF-OW-Kang model, with the incorporation of the Arrhenius term in the plastic flow rate equation. Furthermore, to consider the effect of dynamic strain aging at varying temperatures, temperature-dependent terms are introduced into the equations that govern the evolution of isotropic stress and backstress, resulting in enhanced accuracy in describing cyclic hardening behavior. Additionally, a modified damage evolution equation is utilized, along with equations for isotropic stress and backstress evolution, to address cyclic softening. Simulation results confirm the effectiveness of the modified model in capturing the cyclic hardening/softening behavior of 316LN stainless steel throughout the whole-life time, under both isothermal and thermal-mechanical fatigue loading conditions.

本研究对在 350-600 °C 温度范围内承受等温和热机械疲劳加载条件的 316LN 不锈钢的实验数据进行了全面分析。该研究旨在通过细致的数据整合、补充以及结合经典损伤演变定义的应力分解方法的使用,提供对循环行为的透彻理解。本研究采用的建模方法基于经典的 AF-OW-Kang 模型,并在塑性流动速率方程中加入了阿伦尼乌斯项。此外,为了考虑不同温度下动态应变老化的影响,在各向同性应力和背应力的演变方程中引入了温度相关项,从而提高了描述循环硬化行为的准确性。此外,还利用修改后的损伤演变方程以及各向同性应力和背应力演变方程来解决循环软化问题。模拟结果证实,在等温和热机械疲劳加载条件下,修改后的模型能有效捕捉 316LN 不锈钢在整个寿命期间的循环硬化/软化行为。
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引用次数: 0
Prediction of viscoelastic effective creep compliances in cracked cross-ply composite laminates 裂纹交叉层复合材料层压板的粘弹性有效蠕变顺应性预测
IF 3.4 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-07-11 DOI: 10.1016/j.mechmat.2024.105085

Viscoelastic effective creep compliances were predicted for symmetric composite laminates with constant matrix crack density. Following previous analytical models, the governing equations were solved in the Laplace domain, and the resulting displacement field was inverse Laplace transformed to obtain the displacement field, damage variables, and strain response to a given stress in the time domain. For the displacement field, both a series solution and a non-series solution were obtained. The non-series solution was then used to calculate the strain response of a cross-ply laminate subjected to constant stress under constant matrix crack density via the numerical inverse Laplace transform. To validate the model, the creep strains predicted using the model were compared with a finite element analysis solution, experimental results, and a synergistic damage mechanics solution.

对具有恒定基体裂纹密度的对称复合材料层压板的粘弹性有效蠕变顺应性进行了预测。按照以前的分析模型,在拉普拉斯域中求解了控制方程,并对所得到的位移场进行了反拉普拉斯变换,从而得到了位移场、损伤变量和时域中对给定应力的应变响应。对于位移场,可以得到序列解和非序列解。然后,通过数值反拉普拉斯变换,使用非序列解来计算在恒定矩阵裂纹密度下承受恒定应力的交叉层压板的应变响应。为了验证该模型,将使用该模型预测的蠕变应变与有限元分析解决方案、实验结果和协同损伤力学解决方案进行了比较。
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引用次数: 0
Probabilistic progressive damage modeling of hybrid composites 混合复合材料的概率渐进损伤建模
IF 3.4 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-07-10 DOI: 10.1016/j.mechmat.2024.105087

A novel analytical probabilistic progressive damage model (PPDM) is introduced for multiphase composites to predict the damage behavior of hybrid composites. The PPDM is based on effective field methods and the stochastic nature of fiber damage is captured by including weakest link theory and Weibull statistics. Three additional models are developed to compare with the PPDM. A stochastic model analogous to the PPDM (called SPDM), and two finite element models, one stochastic (SFEM) and one probabilistic (PFEM). All models are developed in a thermodynamically consistent framework and are extended to include residual thermal stresses. Finally, the four models are compared with models from the open literature for an AS4-M50S hybrid carbon–carbon composite with different hybridization ratios of high to low elongation fibers. The comparison reveals a great agreement between all models and indicates that the stochastic nature of fiber damage is the most influential parameter leading to damage.

针对多相复合材料引入了一种新的概率渐进损伤分析模型(PPDM),用于预测混合复合材料的损伤行为。PPDM 基于有效场方法,并通过最弱链接理论和 Weibull 统计来捕捉纤维损伤的随机性。另外还开发了三个模型与 PPDM 进行比较。一个类似于 PPDM 的随机模型(称为 SPDM),以及两个有限元模型,一个是随机模型(SFEM),另一个是概率模型(PFEM)。所有模型都是在热力学一致的框架内开发的,并扩展到包括残余热应力。最后,将这四种模型与公开文献中关于 AS4-M50S 混合碳碳复合材料的模型进行了比较,该复合材料具有不同的高低伸长率纤维杂化比率。比较结果表明,所有模型之间都非常一致,并表明纤维损伤的随机性是导致损伤的最大影响参数。
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引用次数: 0
Warren truss inspired hierarchical beams for three dimensional hierarchical truss lattice materials 受沃伦桁架启发的分层梁,用于三维分层桁架晶格材料
IF 3.4 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-07-10 DOI: 10.1016/j.mechmat.2024.105088

Networks of beams are a subject of increasing interest to create architected materials with exceptional mechanical properties and low density. This paper investigates the mechanical properties of one dimensional (1D) hierarchical beams for the development of three dimensional (3D) truss lattice materials. These 1D hierarchical beams are constructed in two configurations by placing axial and inclined struts in single and double laced Warren truss patterns in each side of a beam with polygon cross section. Analytical and numerical analyses have been used to characterize their mechanical properties, including the elastic modulus, second moment of area, and shear stiffness of hierarchical beams drawn from a broad design space. Also, the failure limits of the beams with respect to parent material failure and various buckling modes are probed. Finally, the hierarchical beams have been implemented as the constituent members of Kelvin and octet lattices, and the elastic modulus and failure boundaries of the second-order hierarchical lattices are evaluated. The investigation reveals the competition between the elastic properties in the individual hierarchical beams based on different combinations of the design variables. The stiffness of the designs under compression and bending is found to be a function of the axial member size and cross sectional shape of the hierarchical beam. On the other hand, the shear stiffness of hierarchical beam designs is a function of the inclined member size and their inclination angle. It is demonstrated that incorporating hierarchy in the Kelvin and octet truss lattices can enhance the load bearing capacity of designs at low relative densities when compared to their hollow counterparts. Also, it is shown that second-order hierarchical stretching and bending-dominated lattices incorporating first-order hierarchical beams, can not only achieve but also surpass the strength and stiffness scaling relations established for first-order lattices. This becomes particularly noteworthy when considering bending-dominated lattices, as the hierarchy can drive their stiffness toward the boundaries, enabling them to outperform their equivalent stretching-dominated rivals.

梁网络是一个越来越受关注的主题,它能创造出具有优异机械性能和低密度的建筑材料。本文研究了一维(1D)分层梁的机械性能,以开发三维(3D)桁架网格材料。通过在具有多边形横截面的梁的两侧分别放置单系带和双系带沃伦桁架模式的轴向和倾斜支柱,在两种配置下构建了这些一维分层梁。分析和数值分析被用来描述其机械性能,包括弹性模量、面积第二矩以及从广泛的设计空间中提取的分层梁的剪切刚度。此外,还探究了梁在母体材料失效和各种屈曲模式下的失效极限。最后,将分层梁作为开尔文晶格和八面体晶格的组成构件进行了实施,并对二阶分层晶格的弹性模量和失效边界进行了评估。研究揭示了基于不同设计变量组合的单个分层梁弹性特性之间的竞争。研究发现,压缩和弯曲下的设计刚度是分层梁轴向构件尺寸和横截面形状的函数。另一方面,分层梁设计的剪切刚度是倾斜构件尺寸和倾斜角度的函数。研究表明,与空心桁架相比,在开尔文桁架和八叉桁架网格中加入层次结构可以提高低相对密度设计的承载能力。此外,研究还表明,包含一阶分层梁的二阶分层拉伸和以弯曲为主的网格不仅能达到,而且还能超越为一阶网格建立的强度和刚度比例关系。当考虑以弯曲为主的晶格时,这一点尤其值得注意,因为分层结构可将其刚度推向边界,使其性能优于同等的以拉伸为主的晶格。
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引用次数: 0
Multifunctional design of lattice metamaterial with desired thermal expansion behaviors using topology optimization 利用拓扑优化设计具有理想热膨胀行为的多功能晶格超材料
IF 3.4 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-07-10 DOI: 10.1016/j.mechmat.2024.105070
Zihao Yang , Yongcun Zhang , Zhangming Wu , Shutian Liu

Designing metamaterials with unprecedented coefficients of thermal expansion (CTEs) is an urgent demand for the majority engineering structures suffering from ambient temperature variation. Current studies on such artificial materials are mainly focused on achieving CTE tunnability through the purposeful design of material microstructure using an intuition based mechanism. In this study, the mechanical properties including maximum bulk modulus, specific stiffness and high thermal conductivity are combined with desired CTEs for designing multifunctional lattice metamaterials through the application of a non-intuitive topology optimization method. Toward this end, the continuous variable of member cross-sectional area is adopted to optimize lattice topology, section sizes of lattice members and material distributions, simultaneously. To meet the manufacturing requirements, an improved member intersection constraint that can cooperate with the present continuous design variable is introduced. A self-programmed routine that can be coupled with any commercial FEA software is developed to implement the present optimization method for the design of lattice metamaterials. Four typical optimization cases corresponding to different practical engineering issues are completed. Compared with the previously reported representative lattice metamaterials that are devised from the intuition or experience of designers, the optimization results obtained in this work demonstrate an obvious superiority in bulk modulus and specific stiffness. Additionally, a bimetallic specimen, fabricated using mechanical processing technology and composed of the metallic constituents Invar and Aluminum alloy, is presented to demonstrate the manufacturability of the optimized lattice microstructures.

设计具有前所未有的热膨胀系数(CTE)的超材料是大多数受环境温度变化影响的工程结构的迫切需求。目前对这类人工材料的研究主要集中在通过基于直觉的机制有目的地设计材料微结构来实现 CTE 可调谐性。在本研究中,通过应用非直观拓扑优化方法,将包括最大体积模量、比刚度和高热导率在内的机械特性与所需的 CTE 结合起来,设计出多功能晶格超材料。为此,采用了构件截面积连续变量来同时优化晶格拓扑结构、晶格构件截面尺寸和材料分布。为满足制造要求,引入了一种改进的构件交叉约束,可与当前的连续设计变量配合使用。我们开发了一种可与任何商用有限元分析软件结合使用的自编程例程,用于实施本优化方法,以设计晶格超材料。完成了与不同实际工程问题相对应的四个典型优化案例。与之前报道的根据设计人员的直觉或经验设计出的具有代表性的晶格超材料相比,本研究获得的优化结果在体积模量和比刚度方面具有明显优势。此外,为了证明优化后的晶格微结构的可制造性,我们还展示了利用机械加工技术制造的双金属试样,该试样由金属成分英华尔(Invar)和铝合金组成。
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引用次数: 0
On the effect of strain rate during the cyclic compressive loading of liquid crystal elastomers and their 3D printed lattices 液晶弹性体及其 3D 打印晶格循环压缩加载过程中应变率的影响
IF 3.4 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-07-08 DOI: 10.1016/j.mechmat.2024.105086

Nematic liquid crystal elastomers (LCEs) are a unique class of network polymers with the potential for enhanced mechanical energy absorption and dissipation capacity over conventional network polymers because they exhibit both conventional viscoelastic behavior and soft-elastic behavior (nematic director changes under shear loading). This additional inelastic mechanism makes them appealing as candidate damping materials in a variety of applications from vibration to impact. The lattice structures made from the LCEs provide further mechanical energy absorption and dissipation capacity associated with packing out the porosity under compressive loading.

Understanding the extent of mechanical energy absorption, which is the work per unit mass (or volume) absorbed during loading, versus dissipation, which is the work per unit mass (or volume) dissipated during a loading cycle, requires measurement of both loading and unloading response. In this study, a bench-top linear actuator was employed to characterize the loading-unloading compressive response of polydomain and monodomain LCE polymers and polydomain LCE lattice structures with two different porosities (nominally, 62% and 85%) at both low and intermediate strain rates at room temperature. As a reference material, a bisphenol-A (BPA) polymer with a similar glass transition temperature (9 °C) as the nematic LCE (4 °C) was also characterized at the same conditions for comparing to the LCE polymers. Based on the loading-unloading stress-strain curves, the energy absorption and dissipation for each material at different strain rates (0.001, 0.1, 1, 10 and 90 s-1) were calculated with considerations of maximum stress and material mass/density. The strain-rate effect on the mechanical response and energy absorption and dissipation behaviors was determined. The energy dissipation ratio was also calculated from the resultant loading and unloading stress-strain curves. All five materials showed significant but different strain rate effects on energy dissipation ratio. The solid LCE and BPA materials showed greater energy dissipation capabilities at both low (0.001 s−1) and high (above 1 s−1) strain rates, but not at the strain rates in between. The polydomain LCE lattice structure showed superior energy dissipation performance compared with the solid polymers especially at high strain rates.

向列液晶弹性体(LCE)是一类独特的网络聚合物,与传统的网络聚合物相比,具有增强机械能吸收和耗散能力的潜力,因为它们既表现出传统的粘弹性行为,又表现出软弹性行为(剪切加载下的向列方向变化)。这种额外的非弹性机制使它们成为从振动到冲击等各种应用中的理想阻尼材料。由 LCE 制成的晶格结构可进一步提供机械能吸收和耗散能力,这与压缩加载时填满孔隙有关。要了解机械能吸收(即加载时吸收的单位质量(或体积)的功)与耗散(即加载周期中耗散的单位质量(或体积)的功)的程度,需要同时测量加载和卸载响应。在这项研究中,我们使用了台式线性致动器来表征多域和单域 LCE 聚合物以及具有两种不同孔隙率(名义上分别为 62% 和 85%)的多域 LCE 晶格结构在室温下的低应变率和中应变率条件下的加载-卸载压缩响应。作为参考材料,双酚 A (BPA) 聚合物的玻璃化转变温度(9 °C)与向列 LCE 相似(4 °C),也在相同条件下进行了表征,以便与 LCE 聚合物进行比较。根据加载-卸载应力-应变曲线,考虑到最大应力和材料质量/密度,计算了每种材料在不同应变速率(0.001、0.1、1、10 和 90 s-1)下的能量吸收和耗散。确定了应变速率对机械响应以及能量吸收和耗散行为的影响。还根据加载和卸载应力应变曲线计算了能量耗散率。所有五种材料对能量耗散比的应变率影响都很明显,但又各不相同。固体 LCE 和双酚 A 材料在低应变速率(0.001 s-1)和高应变速率(高于 1 s-1)下都表现出更强的能量耗散能力,但在两者之间的应变速率下则没有。与固体聚合物相比,多域 LCE 晶格结构显示出更优越的能量耗散性能,尤其是在高应变速率下。
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引用次数: 0
Predicting mechanical heterogeneity in glassy polymer nanocomposites via an inverse computational approach based on atomistic molecular simulations and homogenization methods 通过基于原子分子模拟和均质化方法的反向计算方法预测玻璃聚合物纳米复合材料的机械异质性
IF 3.4 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-07-06 DOI: 10.1016/j.mechmat.2024.105082
Malak Barakat , Hilal Reda , Panayiota Katsamba , Hassan Shraim , Vagelis Harmandaris

Probing the mechanical behavior of the region formed between a nanoparticle reinforcement and a polymer matrix in a polymer nanocomposite structure, denoted as the “interphase”, is a main challenge as such regions are difficult to investigate by experimental methods. Here, we accurately characterize the heterogeneous mechanical behavior of polymer nanocomposites, focusing on polymer/nanofiller interphases via a combination of nanomechanical simulations and numerical homogenization techniques. Initially, the global mechanical performance of a glassy poly(ethylene oxide) polymer nanocomposite reinforced with silica nanoparticles is studied using detailed atomistic molecular dynamics simulations for 1.9% and 12.7% silica volume fractions. Next, the polymer/silica interphase thickness is identified by probing the polymer atom-based density distribution profile in the vicinity of the nanofiller at equilibrium. On the basis of this thickness, the interphase is subdivided to check the position-dependent change in mechanical properties. Then, using continuum mechanics and atomistic simulations, we proceed to compute the effective Young’s modulus and Poisson’s ratio of the polymer/nanoparticle interphase as function of the distance from the nanoparticle. In the last step, an inverse numerical homogenization model is proposed to predict the mechanical properties of the interphase on the basis of a comparison criteria with the data from MD. The results were found to be acceptable, raising the possibility of accurately and efficiently predicting interfacial properties in nanostructured materials.

在聚合物纳米复合材料结构中,纳米粒子增强体与聚合物基体之间形成的区域被称为 "相间",探究该区域的力学行为是一大挑战,因为此类区域很难通过实验方法进行研究。在此,我们结合纳米力学模拟和数值均质化技术,准确描述了聚合物纳米复合材料的异质力学行为,重点关注聚合物/纳米填料间相。首先,通过详细的原子分子动力学模拟,研究了二氧化硅体积分数分别为 1.9% 和 12.7% 的玻璃状聚(环氧乙烷)聚合物纳米复合材料的整体机械性能。接着,通过探测平衡状态下纳米填料附近基于聚合物原子的密度分布曲线,确定了聚合物/二氧化硅相间厚度。在此厚度的基础上,对相间层进行细分,以检查机械性能随位置的变化。然后,利用连续介质力学和原子模拟,我们继续计算聚合物/纳米粒子间相的有效杨氏模量和泊松比与纳米粒子间距离的函数关系。最后,根据与 MD 数据的比较标准,提出了一个逆数值均质化模型来预测相间的机械性能。结果是可接受的,为准确有效地预测纳米结构材料的界面特性提供了可能。
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