US-Turkey Cooperative Research: Theoretical Studies of Intermetallic Nanostructures

0244191Rahman描述：该项目支持Talat S.拉赫曼，物理学教授，堪萨斯州立大学，曼哈顿，堪萨斯和博士Sondan Durukanoglu，物理系，伊斯坦布尔技术大学在伊斯坦布尔，土耳其。 这些科学家计划使用不同复杂性和可行性的计算技术层次结构，对原型金属间化合物NiAl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、TB和DFT模拟进行补充研究。 第一个目标是利用第一性原理电子结构计算研究NiAl的平坦表面和台阶表面的结构和动力学。这些将被扩展到研究化学上重要的氮化和氧化过程的NiAl表面。 第二个目标是建立一个框架，将这些初始方法与较长长度和时间尺度系统的可行方法联系起来。范围：本项目使两位科学家及其学生能够参与他们具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结果，这是一个与应用研究相关的领域。 虽然这项工作是理论性的，但它是基于特定的材料，具有特定的可验证的属性预测。 NiAl结构简单，理论计算简单，计算结果经适当修改后可用于其它更复杂的体系，是一个很好的选择。研究结果可应用于金属纳米粒子及其催化活性的研究。 两位调查员都很熟悉这个问题。 该项目包括培训两国的研究生和互访。 该项目由国际科学与工程办公室和化学司共同支持。

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.