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The Computational Materials Design Facility (CMDF): A powerful framework for multi-paradigm multi-scale simulations

Published online by Cambridge University Press:  26 February 2011

Markus J. Buehler ,
Jef Dodson ,
Adri C.T. van Duin  and
William A. Goddard III
Markus J. Buehler
Affiliation:
mbuehler@MIT.EDU, Massachusetts Institute of Technology, CEE, 77 Mass. Ave Room 1-272, Cambridge, MA, 02139, United States, 626 628 4087, 617 258-6775
Jef Dodson
Affiliation:
jef@caltech.edu
Adri C.T. van Duin
Affiliation:
duin@wag.caltech.edu
William A. Goddard III
Affiliation:
wag@wag.caltech.edu
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Abstract

Predicting the properties and behavior of materials by computer simulation from a fundamental, ab initio perspective has long been a vision of computational material scientists. The key to achieving this goal is utilizing hierarchies of paradigms and scales that connect macrosystems to first principles quantum mechanics (QM). Here we describe a new software environment, the “Computational Materials Design Facility” (CMDF), capable of simulations of complex materials studies using a variety of simulation paradigms. The CMDF utilizes a Python scripting layer to integrate different computational tools to develop multi-scale simulation applications. We have integrated DFT QM methods, the first principles ReaxFF reactive force field, empirical all atom force fields (FFs), mesoscale and continuum methods. The central data structure Extended OpenBabel (XOB) plays a critical role as glue between applications. We demonstrate the usefulness of CMDF in examples that couple complex chemistry and mechanical properties during dynamical failure processes, as for example in a study of cracking of Ni under presence of O2.

Keywords

fracturechemical reactionnanoscale
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 894: Symposium LL – Combinatorial Methods and Informatics in Materials Science , 2005 , 0894-LL03-03
Copyright
Copyright © Materials Research Society 2006

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References

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