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Ab-initio study of elastic and structural properties of layered nitride materials

机译:从头开始研究层状氮化物材料的弹性和结构特性

摘要

Layered nitride materials in the form of Carbon nitride (C3N4) was speculatedudnearly 22 years ago. It has various structural forms ranging from layered graphiticudto superhard structures. Using first principles calculations based on density functionaludtheory, the structural and elastic properties of these phases are determined.udElastic constants, bulk and shear moduli of cubic phases are compared to that ofuddiamond. From the work it is evident that, although the compressibility of someudof the superhard phases may be better than diamond, the shear modulus indicatesudthat C3N4 is not harder than diamond in contrast to what has been speculated ealier.udThe graphitic hexagonal, rhombohedral as well orthorhombic phases are soft as indicatedudby their bulk and shear moduli, which are similar to that of graphite. Otherudelastic properties such as the Young modulus and Poisson’s ratio as well as theudRaman and infrared vibrational frequencies are also presented in this dissertation
机译:大约22年前就推测出了氮化碳(C3N4)形式的层状氮化物材料。它具有各种结构形式,从分层的石墨 udd到超硬结构。使用基于密度泛函理论的第一性原理计算,确定这些相的结构和弹性性质。ud将立方相的弹性常数,体积模量和剪切模量与uddiamond的弹性常数,本体模量和剪切模量进行比较。从这项工作中可以明显看出,尽管某些 ud超硬相的压缩性可能比金刚石好,但剪切模量表明 ud3 C3N4并不比金刚石硬。菱形和正交相均较软,如其体积模量和剪切模量所示,与石墨相类似。本文还介绍了其他半弹性性质,如杨氏模量和泊松比以及 udRaman和红外振动频率

著录项

  • 作者

    Manyali George Simiyu;

  • 作者单位
  • 年度 2012
  • 总页数
  • 原文格式 PDF
  • 正文语种 en
  • 中图分类

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