Center for Simulation of Dynamic Response of Materials

Materials Properties

A major goal of the center is to determine all input data to be used in the VTF from first principles theory and computation. Thus the Materials Properties (MP) team, led by William A. Goddard, III, will develop and enhance methods for the accurate prediction of materials properties from First Principles and will integrate both the methods and the results into the VTF. The development of such methodologies will also support NNSA/DP efforts in calculating materials properties of high explosives (reactants and products), binders, and metals. In order to achieve these goals the MP team will:

1. Continue the development of the technology required to predict these properties from first principles;
2. Validate the accuracy of the properties by comparison to relevant experiments; where the current accuracy is
   not sufficient for the VTF applications, we will also develop empirical corrections to the first principles results
   to better match experiment;
3. Implement this computational technology on massively parallel computers across different platforms;
4. Incorporate the Materials Properties software, scripts, and data into the Materials Properties Facility (MPF), a
   component of the VTF.

During the first five years of ASC we developed procedures to integrate the data developed by the MP thrust into the VTF. Over the next five years, we will in addition integrate the software and scripts used to predict these properties to form a Materials Properties Facility (MPF) that will allow the data upon which the VTF depends to be recomputed, modified, or augmented by the user. This undertaking will allow the applications scientists who use the VTF to also develop new materials properties data as required.

All material on these pages is Copyright © 2003 ASC/CSDRM.
Please report problems with this page to: webmaster@cacr.caltech.edu