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

Markus J. Buehler, Jef Dodson, Adri C.T. Van Duin, Peter Meulbroek, William A. Goddard

Research output: Chapter in Book/Report/Conference proceedingConference contribution

12 Scopus citations

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 O 2.

Original languageEnglish (US)
Title of host publicationMaterials Research Society Symposium Proceedings
Pages327-332
Number of pages6
StatePublished - Jun 30 2006
EventCombinatorial Methods and Informatics in Materials Science - Boston, MA, United States
Duration: Nov 28 2005Dec 1 2005

Publication series

NameMaterials Research Society Symposium Proceedings
Volume894
ISSN (Print)0272-9172

Other

OtherCombinatorial Methods and Informatics in Materials Science
CountryUnited States
CityBoston, MA
Period11/28/0512/1/05

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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