{"title":"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","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":"{\"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}","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}
Elastic Properties and Nonlinear Elasticity of the Noncarbon Hexagonal Lattice Nanomaterials Based on the Multiscale Modeling
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.