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
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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.
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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。
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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
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