Atomistic modeling and simulation of nanocomposite thin films

纳米复合薄膜的原子建模与模拟

• 批准号: 45258471
• 负责人: Professor Dr. Bernd Meyer
• 金额: --
• 依托单位: Fraunhofer-Institut für Werkstoffmechanik (IWM)
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2007
• 资助国家: 德国
• 起止时间: 2006-12-31 至 2013-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/45258471?language=en
• 关键词: Atomistic; modeling; simulation; nanocomposite; thin

The project aims to investigate structure-property relationships for carbides and nitrides of silicon and titanium in order to advance the fundamental understanding of nanocomposite hard coatings at the atomic scale. The tasks are two-fold. Firstly, in a close collaboration with our partners at the Oxford University (UK) we will work on the development of an efficient and powerful analytical model for the description of interatomic interactions in materials with covalent, mixed ionic-covalent and mixed metallic-covalent types of bonding, namely carbides and nitrides of silicon and titanium. Secondly, we will apply the developed model in large-scale atomistic simulations of various nanostructured SiC and TiC thin films for which an extensive amount of experimental data is available. The intended computer simulations will mainly focus on the relation between structural and mechanical properties of the nanocomposite films but they will also attempt to address more complex issues, such as mechanisms of film growth, thermal treatment, tribology and material failure. The outcome of the research will therefore not only improve fundamental theoretical knowledge of nanostructured materials but it will also yield valuable information relevant for industrial applications.

该项目旨在研究硅和钛的碳化物和氮化物的结构-性能关系，以促进在原子尺度上对纳米复合硬质涂层的基本理解。这些任务有两个方面。首先，我们将与牛津大学(英国)的合作伙伴密切合作，开发一种高效而强大的分析模型，用于描述具有共价、混合离子-共价和混合金属-共价键合类型的材料中的原子间相互作用，即硅和钛的碳化物和氮化物。其次，我们将把所开发的模型应用于各种纳米结构的碳化硅和碳化钛薄膜的大规模原子模拟中，这些薄膜有大量的实验数据可用。计划中的计算机模拟将主要集中在纳米复合薄膜的结构和机械性能之间的关系，但它们也将试图解决更复杂的问题，如薄膜生长机制、热处理、摩擦学和材料失效。因此，研究结果不仅将提高纳米结构材料的基础理论知识，而且还将产生与工业应用相关的有价值的信息。

项目成果

Reduced tight-binding models for elemental Si and N, and ordered binary Si-N systems

元素 Si 和 N 的简化紧束缚模型以及有序二元 Si-N 系统

• DOI: 10.1103/physrevb.91.054109
• 发表时间: 2015
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: J. Gehrmann;D. G. Pettifor;A. N. Kolmogorov;M. Reese;M. Mrovec;C. Elsässer;R. Drautz
• 通讯作者: R. Drautz

A new method for development of bond-order potentials for transition bcc metals

• DOI: 10.1088/0965-0393/22/3/034002
• 发表时间: 2014-04
• 期刊: Modelling and Simulation in Materials Science and Engineering
• 影响因子: 1.8
• 作者: Yi-Shen Lin;M. Mrovec;V. Vitek