US-Turkey Cooperative Research: Theoretical Studies of Intermetallic Nanostructures

美国-土耳其合作研究：金属间化合物纳米结构的理论研究

• 批准号: 0244191
• 负责人: Talat Rahman
• 金额: $ 4万
• 依托单位: Kansas State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-02-01 至 2007-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0244191&HistoricalAwards=false
• 关键词: US; Turkey; Cooperative; Research; Theoretical

0244191RahmanDescription: This project supports a collaborative research project between Dr. Talat S. Rahman, Professor of Physics, Kansas State University, Manhattan, Kansas and Dr. Sondan Durukanoglu, Department of Physics, Istanbul Technical University in Istanbul, Turkey. These scientists plan to conduct a systematic study of the electronic structure, dynamics and thermodynamics of the surfaces of a prototype intermettalic, NiAl, using a hierarchy of computational techniques of varying sophistication and feasibility. They plan to develop a multiscale approach for NiAl alloys, and conduct a complementary study of atomistic, TB, and DFT simulations. The first goal is to study the structure and dynamics of flat and stepped surfaces of NiAl, using first principles electronic structures calculations. These will be extended to study the chemically important processes of nitration and oxidation of NiAl surfaces. The second goal is to develop the framework for linking these initial methods to those feasible for systems with longer length and time scales.Scope: This project enables the two scientists and their students to participate in research in an area in which they have complementary skills. The project will provide useful research results on metal interactions, an area that is relevant for applications research. Although the work is theoretical, it is grounded in specific materials with specific verifiable predictions of properties. NiAl is a good choice for the study because it is structurally simple, making the theoretical calculations simpler and the results, with certain modifications, may be used for other more complicated system. The results may be applied to the study of metal nano-particles and their catalytic activities. Both investigators are well acquainted with the problem. The project involves training of graduate students from both countries, and reciprocal visits. The project is supported jointly by the Office of International Science and Engineering and by the Division of Chemistry.

0244191RAHMANDESCRIPTION：该项目支持堪萨斯州堪萨斯州立大学的物理学教授Talat S. Rahman博士与土耳其伊斯坦布尔伊斯坦布尔技术大学物理系物理学教授和Sondan Durukanoglu博士之间的合作研究。 这些科学家计划使用各种精致和可行性的计算技术层次结构进行原型跨tletalic，NIAL的表面的电子结构，动力学和热力学进行系统研究。 他们计划为NIAL合金开发一种多尺度方法，并对原子，结核病和DFT模拟进行互补研究。 第一个目标是使用第一原理电子结构计算来研究NIAL的平坦和阶梯层面的结构和动力学。这些将扩展以研究氮表面硝化和氧化的化学重要过程。 第二个目标是开发框架，将这些初始方法与较长时间和时间尺度的系统可行的框架联系起来。Scope：该项目使两位科学家及其学生能够在他们具有互补技能的领域参与研究。 该项目将为金属互动提供有用的研究结果，金属相互作用与应用研究相关的领域。 尽管这项工作是理论上的，但它基于特定的材料，具有特定的性质预测。 NIAL是研究的好选择，因为它在结构上很简单，使理论计算变得更简单，并且通过某些修改的结果可以用于其他更复杂的系统。结果可以应用于金属纳米颗粒及其催化活性的研究。 两位研究人员都熟悉了这个问题。 该项目涉及培训来自两国的研究生和相互访问。 该项目得到国际科学与工程办公室以及化学部的共同支持。