Generalized elastica theory for multilayered van der Waals materials: Morphological transformations and deformability

IF 6 2区 工程技术 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
ZeZhou He , ZiChen Huang , Xiaohao Sun , YinBo Zhu , HengAn Wu , Huajian Gao
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Abstract

Multilayered van der Waals materials (MvMs) are transforming advanced materials and device engineering. However, their mechanical complexity—arising from the interplay of monolayer bending, interlayer interactions, and intralayer elasticity—remains poorly understood. To address this, we develop a generalized elastica model that incorporates geometric nonlinearity, intralayer elasticity, and interlayer sliding, governed by two dimensionless parameters: the normalized shear-lag and shear-bending coefficients. Under specified loading and boundary conditions, such as a prescribed mean curvature, the model predicts four characteristic morphologies: smooth bending, interlayer sliding, local delamination, and kink formation, following a set of morphology diagrams in terms of the two governing parameters. Moreover, we introduce a dimensionless factor to quantify the deformability of MvMs, offering a metric for tailoring their mechanical response. The model is validated against coarse-grained molecular dynamics simulations of an MvM cantilever subjected to midpoint indentation. This work establishes a robust theoretical framework for understanding the fundamental constitutive behaviors of MvMs and provides rational design principles for optimizing MvM-based functional structures.
多层范德华材料的广义弹性理论:形态转换和可变形性
多层范德华材料(MvMs)正在改变先进材料和器件工程。然而,它们的机械复杂性——由单层弯曲、层间相互作用和层内弹性的相互作用引起——仍然知之甚少。为了解决这个问题,我们开发了一个广义的弹性模型,该模型包含几何非线性、层内弹性和层间滑动,由两个无维参数控制:归一化剪切滞后和剪切弯曲系数。在指定的载荷和边界条件下,例如规定的平均曲率,该模型预测了四种特征形态:平滑弯曲,层间滑动,局部分层和扭结形成,遵循一组根据两个控制参数的形态图。此外,我们引入了一个无量纲因子来量化mvm的可变形性,为调整其机械响应提供了一个度量。该模型通过中点压痕对MvM悬臂梁粗粒度分子动力学模拟进行了验证。本研究为理解mvm的基本本构行为建立了坚实的理论框架,并为优化基于mvm的功能结构提供了合理的设计原则。
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来源期刊
Journal of The Mechanics and Physics of Solids
Journal of The Mechanics and Physics of Solids 物理-材料科学:综合
CiteScore
9.80
自引率
9.40%
发文量
276
审稿时长
52 days
期刊介绍: The aim of Journal of The Mechanics and Physics of Solids is to publish research of the highest quality and of lasting significance on the mechanics of solids. The scope is broad, from fundamental concepts in mechanics to the analysis of novel phenomena and applications. Solids are interpreted broadly to include both hard and soft materials as well as natural and synthetic structures. The approach can be theoretical, experimental or computational.This research activity sits within engineering science and the allied areas of applied mathematics, materials science, bio-mechanics, applied physics, and geophysics. The Journal was founded in 1952 by Rodney Hill, who was its Editor-in-Chief until 1968. The topics of interest to the Journal evolve with developments in the subject but its basic ethos remains the same: to publish research of the highest quality relating to the mechanics of solids. Thus, emphasis is placed on the development of fundamental concepts of mechanics and novel applications of these concepts based on theoretical, experimental or computational approaches, drawing upon the various branches of engineering science and the allied areas within applied mathematics, materials science, structural engineering, applied physics, and geophysics. The main purpose of the Journal is to foster scientific understanding of the processes of deformation and mechanical failure of all solid materials, both technological and natural, and the connections between these processes and their underlying physical mechanisms. In this sense, the content of the Journal should reflect the current state of the discipline in analysis, experimental observation, and numerical simulation. In the interest of achieving this goal, authors are encouraged to consider the significance of their contributions for the field of mechanics and the implications of their results, in addition to describing the details of their work.
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