新型SiC基耐高温涂层的多尺度建模与分析方法研究

项目名称： 新型SiC基耐高温涂层的多尺度建模与分析方法研究

项目编号： No.51202164

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 无机非金属材料学科

项目作者： 廖宁波

作者单位： 温州大学

项目金额： 27万元

中文摘要： SiCO、SiBCN等SiC基陶瓷材料在高温下具有出色的力学稳定性，因而在航空/汽车发动机领域具有良好的应用前景。目前亟待解决的是陶瓷涂层体系中界面破坏失效的问题，而材料界面的多尺度特性决定了采用多尺度方法建模的必要性。本项目以大规模分子动力学（MD）模拟为基础，首先利用melt-quench方法建立SiC基陶瓷的MD模型并对其nano-domain结构-特征关系进行研究。在此基础上,构建涂层中材料界面的MD模型并进行I型和II型断裂模拟。通过研究纳观界面断裂机理及其与宏观CZM模型的关联机制，进一步建立涂层的MD-CZM多尺度模型。采用非平衡溅射、XPS、NMR、纳米压痕等实验手段进行试样制备测试，对比模拟结果并进一步修改多尺度模型。最终将多尺度模拟、实验与多目标优化相结合建立SiC基涂层的多尺度建模与分析方法，为SiC基涂层及其他纳米材料和结构的设计提供重要的理论参考。

中文关键词： 耐高温涂层；界面；多尺度模拟；分子动力学；内聚力模型

英文摘要： SiC-based ceramics such as SiCO and SiBCN present excellent mechanical stability at high temperature, and are promising coating materials for engines in aerospace and automobile industries. The key problem for these applications is the failure at interface of dissimilar materials in the coating, and the multi-scale nature of interface also demands a multi-scale modeling frame for analysis. This project is basing on large-scale molecular dynamics(MD) simulations, the melt-quench method will be used to generate the structures of SiC-based ceramics and then the nano-domain related structure-property relationship will be studied. Basing on above models, the coating-substrate interface models will be established and the simulations on interfacial fracture of Mode I and II will be conducted. After investigating the mechanism of interfacial fracture and combination of MD and continuum model, a MD-CZM model is proposed for the coating system. By comparing simulation results with experimental analysis includes XPS, NMR and nano-indentation on coating samples, the multi-scale model will be modified further. Finally, multi-scale simulations, experiments and multi-object optimization will be combined to construct a modeling and analysis frame, this will provide a valuable approach to design the SiC based coating and other n

英文关键词： high temperature coating；interface；multi-scale simulation；molecular dynamics；cohesive zone model