• 主题
高级搜索  >
历史搜索 清空历史
首页> 美国卫生研究院文献>Nanomaterials >Computational Modeling of Tensile Stress Effects on the Structure and Stability of Prototypical Covalent and Layered Materials
【2h】

Computational Modeling of Tensile Stress Effects on the Structure and Stability of Prototypical Covalent and Layered Materials

机译：抗拉应力影响对原型共价和分层材料的结构和稳定性的计算模型

代理获取
本网站仅为用户提供外文OA文献查询和代理获取服务，本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文，但由于OA文献来源多样且变更频繁，仍可能出现获取不到、文献不完整或与标题不符等情况，如果获取不到我们将提供退款服务。请知悉。
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Understanding the stability limit of crystalline materials under variable tensile stress conditions is of capital interest for technological applications. In this study, we present results from first-principles density functional theory calculations that quantitatively account for the response of selected covalent and layered materials to general stress conditions. In particular, we have evaluated the ideal strength along the main crystallographic directions of 3C and 2H polytypes of SiC, hexagonal ABA stacking of graphite and 2H-MoS2. Transverse superimposed stress on the tensile stress was taken into account in order to evaluate how the critical strength is affected by these multi-load conditions. In general, increasing transverse stress from negative to positive values leads to the expected decreasing of the critical strength. Few exceptions found in the compressive stress region correlate with the trends in the density of bonds along the directions with the unexpected behavior. In addition, we propose a modified spinodal equation of state able to accurately describe the calculated stress–strain curves. This analytical function is of general use and can also be applied to experimental data anticipating critical strengths and strain values, and for providing information on the energy stored in tensile stress processes.
机译：了解可变拉伸应力条件下结晶材料的稳定性极限是技术应用的资本利益。在这项研究中，我们提出了第一原理函数理论计算的结果，其定量地解释了所选共价和分层材料对一般应力条件的响应。特别地，我们已经评估了沿着SiC，六边形ABA堆叠的3C和2H多型的主要晶体方向的理想强度，石墨和2H-MOS2。考虑到横向叠加应力，以评估这些多重负荷条件的临界强度如何影响临界强度。通常，将横向应力从阴性增加到正值导致临界强度的预期降低。在压缩应力区域中发现的很少有例外与沿着意外行为的方向的键密度的趋势相关联。此外，我们提出了能够准确描述计算的应力 - 应变曲线的状态的改进的微秒式方程。该分析功能一般用途，也可以应用于预期临界强度和应变值的实验数据，以及提供有关储存在拉伸应力过程中的能量的信息。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
代理获取

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