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Influence of oxygen content on the mechanical properties of hexagonal Ti-First principles calculations

机译:氧含量对六角形Ti-First原理计算的机械性能的影响

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摘要

In this work we report results of ab initio modeling of structure stability, mechanical properties, lattice distortion and electronic structures of α-Ti as a function of concentration and positions of oxygen atoms. The heats of formation for all solutions were negative and in excellent agreement with experimental data. The single crystal elastic constants, elastic modulus anisotropy and polycrystalline Voigt bulk B and shear G moduli were calculated. Based on the values of B/C ratio, the effect of oxygen on Ti ductility was estimated with the conclusion that approximately 1 at% O addition improves elastic and plastic properties. This can be explained by the effect of 0 concentration on the Ti-Ti bonds and the value of the c/a lattice parameter.
机译:在这项工作中,我们报告了α-Ti的结构稳定性,机械性能,晶格畸变和电子结构从头算建模的结果,该模型与氧原子的浓度和位置有关。所有溶液的形成热均为负值,与实验数据高度吻合。计算了单晶弹性常数,弹性模量各向异性和多晶Voigt体B和剪切G模量。根据B / C比值,估计了氧气对Ti延展性的影响,得出的结论是,添加大约1 at%的O可以改善弹性和塑性。这可以通过0浓度对Ti-Ti键的影响和c / a晶格参数的值来解释。

著录项

  • 来源
    《Materials Science and Engineering》 |2014年第10期|74-79|共6页
  • 作者单位

    Faculty of Materials Science and Engineering, Warsaw University of Technology, Woloska 141, 02-507 Warsaw, Poland;

    Faculty of Materials Science and Engineering, Warsaw University of Technology, Woloska 141, 02-507 Warsaw, Poland;

    Faculty of Materials Science and Engineering, Warsaw University of Technology, Woloska 141, 02-507 Warsaw, Poland;

    Faculty of Materials Science and Engineering, Warsaw University of Technology, Woloska 141, 02-507 Warsaw, Poland;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Ab initio calculations; interstitials; Mechanical properties; Titanium;

    机译:从头算起;插页式广告;机械性能钛;

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