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Atomic scale modeling of metallic nanoparticles embedded in nanoscale carbon structures

嵌入纳米碳结构中的金属纳米粒子的原子尺度建模

基本信息

批准号：
153111898
负责人：
Professor Dr. Karsten Albe, since 2/2010
金额：
--
依托单位：
Research Group Physics of Nanostructured Materials
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2010
资助国家：
德国
起止时间：
2009-12-31 至 2012-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/153111898?language=en
关键词：
Atomic scale modeling metallic nanoparticles

项目摘要

Carbon nanotubes and onions provide a novel microscopic test environment for probing the deformation behavior of individual embedded metallic nanoparticles as recent experiments by transimission electron microscopy have shown. The annihilation of irradiation induced vacancies leads to a reduction of the radius of the carbon nanostructure and therefore induces mechanical stress states in the metallic nanoparticle that leads to plastic flow. This method therefore paves a way for studying the deformation behavior of individual nanocrytallites and therefore provides information which will help to understand deformation mechanisms on the nanoscale. Since the TEM experiments provide information on the deformed state of the structures at given time, but no information on the deformation mechanisms occuring on short time scales, atomic scale computer simulations are necessary to provide complementary information. Within this project, we plan to study the mechanical properties of individual nanocrystallites embedded in nanoextruders consisting of carbon network using atomistic simulation methods ranging from kinetic Monte Carlo and molecular dynamics simulations to calculations based on electronic density functional theory. The combination of two nanosystems provides a unique opportunity to study the response of individual metal nanocrystallites to mechanical deformation. With a close connection to foreign collaborators, including experimental and theoretical groups working on this field, we will be able to directly compare theoretical and experimental results for developing a coherent theory on the subject

最近的透射电镜实验表明，碳纳米管和洋葱为探测单个嵌入金属纳米颗粒的变形行为提供了一种新的微观测试环境。辐照诱导空位的湮灭导致碳纳米结构半径的减小，从而导致金属纳米颗粒中的机械应力状态，从而导致塑性流动。因此，该方法为研究单个纳米晶的变形行为铺平了道路，从而提供了有助于理解纳米尺度上的变形机制的信息。由于透射电镜实验提供了结构在给定时间的变形状态信息，但不能提供短时间尺度上发生的变形机制信息，因此需要原子尺度的计算机模拟来提供补充信息。在这个项目中，我们计划使用原子模拟方法，从动力学蒙特卡罗和分子动力学模拟到基于电子密度泛函理论的计算，研究嵌入在碳网络纳米挤出机中的单个纳米晶体的力学性能。两种纳米系统的结合为研究单个金属纳米晶体对机械变形的响应提供了独特的机会。通过与国外合作者的密切联系，包括在该领域工作的实验和理论小组，我们将能够直接比较理论和实验结果，以形成关于该主题的连贯理论