Elastic Properties and Nonlinear Elasticity of the Noncarbon Hexagonal Lattice Nanomaterials Based on the Multiscale Modeling

IF 1.5 4区 材料科学 Q3 ENGINEERING, MECHANICAL Journal of Engineering Materials and Technology-transactions of The Asme Pub Date : 2021-04-01 DOI:10.1115/1.4048874
S. Singh, B. M. R. Raj, K. Mali, G. Watts
{"title":"Elastic Properties and Nonlinear Elasticity of the Noncarbon Hexagonal Lattice Nanomaterials Based on the Multiscale Modeling","authors":"S. Singh, B. M. R. Raj, K. Mali, G. Watts","doi":"10.1115/1.4048874","DOIUrl":null,"url":null,"abstract":"\n This study presents the elastic properties and nonlinear elasticity of the two-dimensional noncarbon nanomaterials of hexagonal lattice structures having molecular structure XY. Four nitride-based and two phosphide-based two-dimensional nanomaterials, having graphene-like hexagonal lattice structure, are considered in the present study. The four empirical parameters associated with the attractive and repulsive terms of the Tersoff–Brenner potential are calibrated for noncarbon nanomaterials and tested for elastic properties, nonlinear constitutive behavior, bending modulus, bending and torsional energy. The mathematical identities for the tangent constitutive matrix in terms of the interatomic potential function are derived through an atomistic–continuum coupled multiscale framework of the extended version of Cauchy–Born rule. The results obtained using newly calibrated empirical parameters for cohesive energy, bond length, elastic properties, and bending rigidity are compared with those reported in the literature through experimental investigations and quantum mechanical calculations. The continuum approximation is attained through the finite element method. Multiscale evaluations for elastic properties and nonlinear stretching of the nanosheets under in-plane loads are also compared with those obtained from atomistic simulations.","PeriodicalId":15700,"journal":{"name":"Journal of Engineering Materials and Technology-transactions of The Asme","volume":null,"pages":null},"PeriodicalIF":1.5000,"publicationDate":"2021-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"3","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Engineering Materials and Technology-transactions of The Asme","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1115/1.4048874","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"ENGINEERING, MECHANICAL","Score":null,"Total":0}
引用次数: 3

Abstract

This study presents the elastic properties and nonlinear elasticity of the two-dimensional noncarbon nanomaterials of hexagonal lattice structures having molecular structure XY. Four nitride-based and two phosphide-based two-dimensional nanomaterials, having graphene-like hexagonal lattice structure, are considered in the present study. The four empirical parameters associated with the attractive and repulsive terms of the Tersoff–Brenner potential are calibrated for noncarbon nanomaterials and tested for elastic properties, nonlinear constitutive behavior, bending modulus, bending and torsional energy. The mathematical identities for the tangent constitutive matrix in terms of the interatomic potential function are derived through an atomistic–continuum coupled multiscale framework of the extended version of Cauchy–Born rule. The results obtained using newly calibrated empirical parameters for cohesive energy, bond length, elastic properties, and bending rigidity are compared with those reported in the literature through experimental investigations and quantum mechanical calculations. The continuum approximation is attained through the finite element method. Multiscale evaluations for elastic properties and nonlinear stretching of the nanosheets under in-plane loads are also compared with those obtained from atomistic simulations.
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
基于多尺度建模的非碳六方点阵纳米材料弹性性能及非线性弹性
本文研究了分子结构为XY的二维六方晶格非碳纳米材料的弹性性能和非线性弹性。本文研究了具有类石墨烯六边形晶格结构的四种氮基和两种磷化基二维纳米材料。与Tersoff-Brenner势的吸引和排斥项相关的四个经验参数针对非碳纳米材料进行了校准,并测试了弹性性能、非线性本构行为、弯曲模量、弯曲能和扭转能。通过扩展版柯西-玻恩规则的原子-连续统耦合多尺度框架,导出了用原子间势函数表示的切本构矩阵的数学恒等式。通过实验研究和量子力学计算,将新校准的内聚能、键长、弹性性能和弯曲刚度的经验参数与文献报道的结果进行了比较。通过有限元方法得到连续统近似。对纳米片在平面载荷作用下的弹性性能和非线性拉伸进行了多尺度评价,并与原子模拟结果进行了比较。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
CiteScore
3.00
自引率
0.00%
发文量
30
审稿时长
4.5 months
期刊介绍: Multiscale characterization, modeling, and experiments; High-temperature creep, fatigue, and fracture; Elastic-plastic behavior; Environmental effects on material response, constitutive relations, materials processing, and microstructure mechanical property relationships
期刊最新文献
Effect of Build Geometry and Porosity in Additively Manufactured CuCrZr Influence of Multiple Modifications on the Fatigue Behavior of Bitumen and Asphalt Mixtures High Temperature Tensile and Compressive Behaviors of Nanostructured Polycrystalline AlCoCrFeNi High Entropy Alloy: A Molecular Dynamics Study Simulation of Pitting Corrosion Under Stress Based on Cellular Automata and Finite Element Method Corrosion Behavior of 20G Steel in Saline (Na2SO4) Circumstances at High Temperature/Pressure
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1