• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Computational characterization of the structural and mechanical properties of nanoporous titania
【24h】

Computational characterization of the structural and mechanical properties of nanoporous titania

机译：纳米孔二氧化钛结构和力学性能的计算表征

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Nanoporous titania is one of the most commonly used biomaterials with good biocompatibility and mechanical strength. Understanding to the influence of pore structures on their performances is crucial for the design and preparation of titania-based materials. Two kinds of structural models for nanoporous titania were constructed and used to investigate the effect of pore size and/or porosity on their mechanical properties by using molecular dynamic simulations with the Matsui–Akaogi potentials. The porous structures were relaxed and their elastic constants were computed and used to evaluated their bulk, shear and Young's moduli. Overlap effect in small pores, pore size and porosity have considerable influence on computed elastic moduli. Compared to bulk rutile TiO _(2) , reduced mechanical moduli were predicted. Simulations on uniaxial tensile tests revealed an anisotropic stress–strain relationship and a brittle-to-ductile transition for structures with large porosities. Fracture failure was predicted for all the studied porous structures. The maximum stress decreases with pore size and porosity, while the corresponding strain decreases with pore size, but increases with porosity.
机译：纳米孔二氧化钛是具有良好生物相容性和机械强度的最常用的生物材料之一。理解孔隙结构对其性能的影响对于钛基材料的设计和制备至关重要。构造了纳米多孔二氧化钛的两种结构模型，并用于通过使用Matsui-akaogi电位的分子动态模拟来研究孔径和/或孔隙率对其机械性能的影响。多孔结构被弛豫，并且它们的弹性常数被计算并用于评估它们的散装，剪切和杨氏的Moduli。小孔中的重叠效果，孔径和孔隙度对计算的弹性模量具有相当大的影响。与散装金红石TiO_（2）相比，预测了减少的机械模量。关于单轴拉伸试验的仿真揭示了各向异性应力 - 应变关系和具有大孔孔隙的结构的脆性转变。所有研究的多孔结构都预先预测断裂衰竭。最大应力随孔径和孔隙率而降低，而相应的应变随孔径而降低，但随着孔隙率的增加而增加。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号