Nanotech 2010

Computational Materials Design – Are we there yet? (keynote presentation)

S. Shankar
Intel Corporation, US

Keywords: materials modeling, quantum methods, atomic methods, synthesis, properties, structure

Abstract:

Computational Materials Design (CMD) is an emerging area in which modeling is being used to design materials with specific functional properties. The National Research Council has identified the major challenges in this area in a multi-year study on Integrated Computational Materials Engineering. Although there are a variety of techniques being used for different aspects of theoretical material analysis, comparisons with experiments are inherently difficult both due to disparate scales and the limitations of existing metrology for buried surfaces and nanostructures. We will evaluate a few specific cases in which CMD was successfully applied to synthesis and properties. We believe that there are many more challenges need to be addressed before this area reaches same level of successes as Computational Fluid Dynamics, Structural, or Mechanical Design. In addition, we will also highlight the criticality of addressing software and algorithmic issues. Reference: Integrated Computational Materials Engineering: A Transformational Discipline for Improved Competitiveness and National Security, Committee on Integrated Computational Materials Engineering, National Research Council, (2008).
 
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