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) 奖项支持罗格斯大学 (RU) 与法国理工学院 (EP) 和萨克雷中心 (CEA) 的法国同行之间的联合研究项目，旨在建立一个“无围墙实验室”，用于预测理解相关电子材料。这些材料中电子相互作用的影响异常强烈，因此它们表现出一系列新的、令人兴奋的行为；它们的卓越特性，如高温超导、巨磁阻、反常热电和超快光学非线性，继续让凝聚态物质和材料界感到惊讶。 固态物理学的标准模型无法很好地描述这些材料的电子结构。 该奖项将通过建立一个网络实验室，利用基于动态平均场理论的新计算工具，推进我们对相关材料的理解前沿，从而加强 RU、EP 和 CEA 之间的现有合作。该研究的目标是利用相关电子材料的独特功能来证明使用这些材料进行材料设计是可能的前提，从而更接近具有有用功能的材料的实际设计。将进行两个测试项目：基于稀土氧化物、氟化物和硫化物（例如 Ce2O3）的黄色和蓝色颜料的设计以及白铁矿过渡金属磷化物（例如 FeSb2）类热电品质因数的优化。第一个项目将有助于了解对环境负责的着色颜料的光学特性，第二个项目涉及有趣的材料系统的能量转换潜力。使用强相关材料的合理材料设计的成功将产生重大影响。将使用理论和计算来识别具有所需特性的天然和人造化合物的类别，这将有助于改进目前使用的昂贵且耗时的试错程序。这个没有围墙的国际实验室产生的概念和计算工具将被广泛传播（研讨会、网络访问数据库等），从而对未来在相关电子系统类中寻找更好的材料产生巨大影响，加速在进行研究工作的同时，该项目将开发新的教学工具，用于可视化这些材料的独特属性，并概念化和教授其非凡功能背后的理论。该项目包括对博士后研究员以及研究生和本科生进行培训，让他们充分参与开发用于设计具有有用物理特性的新材料的计算工具的国际研究和教育经验。因此，这个名为“没有围墙的实验室”的材料世界网络项目将整合来自国际社会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理事会材料研究部共同资助和国际科学与工程办公室。