US-Turkey Cooperative Research: Theoretical Studies of Intermetallic Nanostructures

0244191 Rahman描述：该项目支持堪萨斯州曼哈顿堪萨斯州立大学物理学教授Talat S.Rahman博士和土耳其伊斯坦布尔技术大学物理系Sondan Durukanoglu博士之间的合作研究项目。这些科学家计划对金属间化合物NiAl原型表面的电子结构、动力学和热力学进行系统研究，使用一系列不同复杂程度和可行性的计算技术。他们计划为NiAl合金开发一种多尺度方法，并进行原子学、TB和DFT模拟的补充研究。第一个目标是用第一性原理电子结构计算方法研究NiAl的平面和阶梯表面的结构和动力学。这些将扩展到研究化学上重要的NiAl表面的硝化和氧化过程。第二个目标是开发框架，将这些初始方法与那些对长度和时间尺度更长的系统可行的方法联系起来。范围：这个项目使两位科学家和他们的学生能够参与他们有互补技能的领域的研究。该项目将提供关于金属相互作用的有用研究成果，这是一个与应用研究相关的领域。虽然这项工作是理论上的，但它是以特定的材料为基础的，具有特定的可验证的性能预测。NiAl是一个很好的选择，因为它结构简单，使得理论计算更简单，结果经过一定的修改，可以用于其他更复杂的系统。研究结果可用于金属纳米粒子及其催化活性的研究。两位调查人员都很熟悉这个问题。该项目包括对两国研究生的培训，以及互访。该项目由国际科学和工程办公室和化学司联合支持。

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.