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首页> 外文期刊>Computer Methods in Applied Mechanics and Engineering >Finite element model of ionic nanowires with size-dependent mechanical properties determined by ab initio calculations
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Finite element model of ionic nanowires with size-dependent mechanical properties determined by ab initio calculations

机译：离子纳米线的有限元模型，具有从头算起的尺寸相关的机械性能

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摘要

A finite element procedure for modeling crystalline nanostructures such as nanowires is proposed. The size effects exhibited by nanoobjects are captured by taking into account a surface energy, following the classical Gurtin-Murdoch surface elasticity theory. An appropriate variational form and a finite element approach are provided to model and solve relevant problems numerically. We describe a simplified technique based on projection operators for constructing the surface elements. The methodology is completed with a computational procedure based on ab initio calculations to extract elastic coefficients of general anisotropic surfaces. The FEM continuum model is validated by comparisons with complete ab initio models of nanowires with different diameters where size-dependent mechanical properties are observed. The FEM continuum model can then be used to model similar nanostructures in ranges of sizes or geometries where analytical or atomistic model is limited. The validated model is applied to the analysis of size effects in the bending of an A1N nanowire.
机译：提出了一种用于建模晶体纳米结构（例如纳米线）的有限元程序。遵循经典Gurtin-Murdoch表面弹性理论，通过考虑表面能来捕获纳米物体表现出的尺寸效应。提供了适当的变体形式和有限元方法来对数值进行建模和求解。我们描述了一种基于投影算子的简化技术，用于构造表面元素。该方法以基于从头算的计算过程完成，以提取一般各向异性表面的弹性系数。通过与具有不同直径的纳米线的完整的从头算模型的比较来验证FEM连续模型，其中观察到了与尺寸有关的机械性能。然后，可以使用FEM连续体模型来建模分析或原子模型受限的大小或几何形状范围内的相似纳米结构。经过验证的模型可用于分析A1N纳米线弯曲时的尺寸效应。

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  • 作者

    J. Yvonnet; A. Mitrushchenkov; G. Chambaud; Q.-C He;

  • 作者单位

    Universite Paris-Est, Laboratoire Modelisation et Simulation Multi ichelle, MSME, UMR 8208 CNRS, 5 Bd Descartes, F-77454 Marne-la-ValUe Cedex 2, France;

    Universite Paris-Est, Laboratoire Modelisation et Simulation Multi ichelle, MSME, UMR 8208 CNRS, 5 Bd Descartes, F-77454 Marne-la-ValUe Cedex 2, France;

    Universite Paris-Est, Laboratoire Modelisation et Simulation Multi ichelle, MSME, UMR 8208 CNRS, 5 Bd Descartes, F-77454 Marne-la-ValUe Cedex 2, France;

    Universite Paris-Est, Laboratoire Modelisation et Simulation Multi ichelle, MSME, UMR 8208 CNRS, 5 Bd Descartes, F-77454 Marne-la-ValUe Cedex 2, France;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    surface stress; size effects; nanowires; ab initio calculations;

    机译：表面应力;尺寸效应;纳米线;从头算;

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