Topological Design of Tough Multi-functional 2D Materials

坚韧多功能二维材料的拓扑设计

基本信息

批准号：
1634492
负责人：
Huajian Gao
金额：
$ 40万
依托单位：
Brown University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2016
资助国家：
美国
起止时间：
2016-09-01 至 2020-02-29
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1634492&HistoricalAwards=false
关键词：
Topological Design Tough Multi functional

项目摘要

This award supports the development of methods to tailor the mechanical and physical properties of two-dimensional (2D) materials through topological design. 2D materials are crystalline materials consisting of a single layer of atoms. These materials come in a wide array of chemical compositions, crystal phases, and physical forms, and are anticipated to enable a host of future technologies in areas that include electronics, sensors, coatings, barriers, energy storage and conversion, water purification and biomedicine. While each of these promising applications emphasizes a different aspect of 2D materials, they all require structural reliability and resistance to failure of the materials. Recently, it has become clear that, while 2D materials can achieve ultra-high strength with nearly perfect atomic structures, they are typically very fragile against fracture. This is an important concern as large scale fabrication will inevitably introduce cracks in 2D materials. The intrinsically brittle nature, inevitable cracks and corrosive environment make fracture one of the most prominent concerns in industrial applications of 2D materials. Results from this research will benefit the U.S. economy and society, as the global market for 2D materials is expected to approach billions of dollars in the coming decades. The multi-disciplinary approach of the research will positively impact engineering education and outreach activities at Brown University.The research will address the following two questions: To what extent can the toughness of 2D materials be enhanced through topological design? What thermal-mechanical-electrical properties could the topologically toughened 2D materials hope to achieve? The problems under study will be tackled via a multi-scale approach based on phase field crystal method, atomistic simulations, DFT calculations and continuum theories. The technical approach will be based on the experience and theoretical/simulation capabilities developed by the PI. The work will include the development of a general methodology for topological design of 2D materials and investigation of mechanical properties such as stretching, bending, wrinkling, tearing, fracture, penetration, as well as thermal and electrical properties of designed structures via atomistic simulation, DFT calculation, and continuum modeling/simulations. Design phase diagrams with targeted properties will be developed to inspire experimental synthesis. The ultra-large scale simulations in the work will be performed on the National Institute for Computational Sciences, and the rest of the computational work will be performed at the Center for Computing and Visualization at Brown University.

该奖项支持开发通过拓扑设计来量身定制二维（2D）材料的机械和物理性质的方法。 2D材料是由单层原子组成的结晶材料。这些材料具有多种化学成分，晶体相和物理形式，并有望在包括电子，传感器，涂料，屏障，能源储能和转换，水纯化和生物医学的区域中实现许多未来的技术。尽管这些有希望的应用都强调了2D材料的不同方面，但它们都需要结构可靠性和抵抗材料故障。最近，很明显，尽管2D材料可以通过几乎完美的原子结构实现超高强度，但它们通常非常脆弱。这是一个重要的问题，因为大规模制造将不可避免地引入2D材料中的裂缝。本质上脆弱的性质，不可避免的裂缝和腐蚀性环境使骨折成为2D材料工业应用中最突出的关注之一。这项研究的结果将使美国经济和社会受益，因为预计在未来几十年中，2D材料的全球市场将接近数十亿美元。研究的多学科方法将对布朗大学的工程教育和外展活动产生积极影响。研究将解决以下两个问题：通过拓扑设计可以在多大程度上增强2D材料的韧性？拓扑结实的2D材料希望实现哪些热机械电动特性？研究的问题将通过基于相位晶体方法，原子模拟，DFT计算和连续理论的多尺度方法来解决。技术方法将基于PI开发的经验和理论/仿真功能。这项工作将包括开发2D材料拓扑设计的一般方法，并研究机械性能，例如伸展，弯曲，皱纹，撕裂，断裂，穿透性，以及通过原子学模拟，DFT计算以及连续模型/模拟/模拟/模拟/模拟的设计结构的热和电气性能。将开发具有目标特性的设计相图以激发实验合成。工作中的超大量表模拟将在美国国家计算科学研究所进行，其余的计算工作将在布朗大学的计算与可视化中心进行。