Materials World Network: Rational Material Design usingcorrelated Electron Materials, Enviromentally Friendly Energyand Color.

材料世界网络：使用相关电子材料、环保能源和颜色的合理材料设计。

• 批准号: 0806937
• 负责人: Kristjan Haule
• 金额: $ 44.9万
• 依托单位: Rutgers University New Brunswick
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-08-15 至 2012-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0806937&HistoricalAwards=false
• 关键词: Materials; World; Network; Rational; Material

This Materials World Network (MWN) award supports a joint research project between Rutgers University (RU) and French counterparts in Ecole Polytechnique (EP) and at Centre de Saclay (CEA) to build a "Lab without walls" for predictive understanding of correlated electron materials. These are materials, in which the effects of electron interactions are unusually strong, and as a consequence they exhibit a range of new and exciting behavior; their remarkable properties, such as high-temperature superconductivity, colossal magnetoresistance, anomalous thermoelectricity, and ultrafast optical nonlinearities, continue to surprise the condensed matter and materials community. The electronic structure of these materials is not well described by the standard models of solid state physics. This award will strengthen the existing collaboration between RU, EP and CEA by building a cyber-lab to advance the frontiers of our understanding of correlated materials using new computational tools based on Dynamical Mean Field Theory. The goal of the proposed research is to harness the unique functionalities of correlated electron materials to demonstrate the premise that material design using these materials is possible, thus getting closer to the practical design of materials with useful features. Two test projects will be pursued, the design of pigments with yellow and blue color based on rare earth oxides, fluorides and sulfides such as Ce2O3 and the optimization of the thermoelectric figure of merit in a the class of marcasite transition metals pnictides such as FeSb2. The first project would help understand the optical properties of coloring pigments that are environmentally-responsible and the second project relates to energy conversion potential of an interesting materials system. Success in rational material design using strongly correlated materials will have significant implications. Classes of natural and artificial compounds with desirable properties will be identified using theory and computation which would help improve currently employed trial and error procedures that are expensive and time consuming. The concepts and computational tools generated by this international lab without walls will be disseminated widely (workshops, web-access to database etc.) so as to have great impact in the future search for better materials within the class of correlated electron systems, speeding up material discovery in general.In parallel with the research efforts, this project will develop new pedagogical tools for visualizing unique properties of these materials, and for conceptualizing and teaching the theory behind their extraordinary functionality. This project includes training of a postdoctoral researcher as well as graduate and undergraduate students by fully involving them in the international research and education experience of developing computational tools for designing new materials with useful physical properties. This Materials World Network project called "Lab without walls" will, thus, integrate research and education efforts on correlated electron materials from different segments of the world community.This award is jointly funded by the Division of Materials Research in the Mathematical and Physical Sciences Directorate and the Office of International Science and Engineering.

该材料世界网络（MWN）奖支持罗格斯大学（RU）与Ecole Polytechnique（EP）和Saclay中心（CEA）之间的联合研究项目，以建立一个“无墙的实验室”，以预测对相关电子材料的预测理解。这些是电子相互作用的影响异常强的材料，因此它们表现出一系列新的令人兴奋的行为。它们的显着特性，例如高温超导性，巨大的磁性，异常热电学和超快的光学非线性，继续使凝结的物质和材料社区感到惊讶。 这些材料的电子结构无法通过固态物理学的标准模型很好地描述。 该奖项将通过建立一个网络LAB来增强RU，EP和CEA之间的现有合作，从而使用基于动态平均场理论的新计算工具来促进我们对相关材料的理解的前沿。拟议的研究的目的是利用相关电子材料的独特功能，以证明使用这些材料的材料设计的前提，从而越来越接近具有有用功能的材料的实用设计。将追求两个测试项目，以黄色和蓝色的颜色设计，基于稀土氧化物，氟化物和硫化物（例如Ce2O3），以及在一类Marcasite Transition Transition Metals PNICT金属（例如FESB2）中优化功绩的热电图。第一个项目将有助于了解环境负责的着色色素的光学特性，第二个项目与有趣的材料系统的能量转换潜力有关。使用强相关材料的理性材料设计成功将具有重大影响。将使用理论和计算来确定具有理想特性的天然和人工化合物的类别，这将有助于改善当前使用的昂贵且耗时的试验和错误程序。该国际实验室没有墙壁生成的概念和计算工具将被广泛分解（研讨会，网络访问到数据库等），以便在将来对相关电子系统类别中的更好的材料中的搜索产生巨大影响，从而加快材料发现的更好的材料，从而一般而言与研究工作相似。在研究工作中，该项目将开发出新的教学工具，以实现这些材料的概念和概念的概念和概念的概念和概念的概念和概念，并构成了这些概念和概念的概念和概念的概念，并构成了概述和概念的概述和概念的概念和概念，并构成了概述和概念的概念和概述，并构成了这些概念和概念的概念，并构成了概述和概念的概念，并构成了这些概念的概念和概述。该项目包括对博士后研究人员以及研究生和本科生的培训，使他们完全参与了国际研究和教育经验，这些研究和教育经验开发了用于设计具有有用物理特性的新材料的计算工具。因此，该材料世界网络项目称为“实验室无墙”，因此将整合来自世界社区不同领域的相关电子材料的研究和教育工作。该奖项由数学和物理科学局和国际科学和工程办公室的材料研究部共同资助。