US-Turkey Cooperative Research: Theoretical Studies of Intermetallic Nanostructures

Kansas State University, Manhattan KS

Investigators

Abstract

0244191 Rahman Description: 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.