"Networking Resources for Collaborative Research in the Southeast"

Issues in nanomaterials

 

The panel members gave brief presentations highlighting the following points:

 

  1. Sokrates T. Pantelides (Vanderbilt University and Oak Ridge National Laboratory) – session chair: He outlined general issues regarding the definition of nanomaterials, the general methods used to compute properties and the various properties that one is normally interested in (see attached copies of transparencies).

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  2. Vijay John (National Science Foundation): He discussed several aspects of the NSF program for computational materials science and joint programs with computer science, such as the KDI initiative. More information can be found at the NSF web site.

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  3. Uzi Landman (Georgia Tech): He presented a number of examples illustrating the general theme that "small is different". He pointed out that, not only electronic properties are different in small systems (because of quantum confinement), but also in mechanical systems where atomic arrangements exhibit unique behavior, different from that of macroscopic systems.

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  4. Barry Cooper (West Virginia University): He discussed various issues in firs-principles calculations of atomic-scale properties of metals and interfaces, including grain boundaries.

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  5. Fred Streitz (Auburn University) discussed approaches to nanomaterials using classical potentials and recent advances in incorporating dynamical effective charges in such materials such as aluminum oxide. He also emphasized the importance of good graphics for visualization of atomic-scale structures and processes.

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  6. Shi-Yu Wu (University of Louisville) described large-scale atomistic calculations using order-(N) tight-binding Hamiltonians. A distinction between orthogonal and non-orthogonal Hamiltonians was drawn. (copies of transparencies attached). Explicit applications to Si surfaces were described.

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  7. Aichiro Nakano (Louisiana State University) described multimillion-atom calculations using empirical potentials. In particular he showed \examples of crack propagation and stress distribution in ceramics.

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  8. Sokrates Pantelides took the floor again as a panel member and described recent calculations of interactions of intense radiation with molecules, first-principles calculations of transport in small structures, and impurity segregation in polycrystals.

 

Each of the participants in the room took a few minutes and described the research activities in the groups. There was range of interests, including surfaces, interfaces, magnetic properties, and polymers. Experimental work was also described to motivate interest in collaborations for relevant computational research.

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