Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processes

Graeme Henkelman; Hannes Jónsson

doi:10.1103/PhysRevLett.90.116101

Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processes

Graeme Henkelman
, Hannes Jónsson

Faculty of Physical Sciences

University of Iceland

Research output: Contribution to journal › Article › peer-review

Abstract

Computer simulations of the arrangement and motion of atoms can reveal a great deal of information and add insight into a wide range of phenomena in chemistry, condensed matter physics, and materials science. A major limitation of such simulations, however, is the short time scale that can be simulated by conventional techniques. Well known methods can be used to solve Newton's equations but even if the interaction between the atoms is approximated in a simple way, direct classical dynamics simulations can span less than a microsecond after several weeks of computations on today's computers.

Original language	English
Article number	116101
Pages (from-to)	116101/1-116101/4
Number of pages	1
Journal	Physical Review Letters
Volume	90
Issue number	11
DOIs	https://doi.org/10.1103/PhysRevLett.90.116101
Publication status	Published - 21 Mar 2003

Bibliographical note

Funding Information: The distributed computing software development team also included Todd Detwiler, Kurt Ding, and Russell Power. A general purpose software tool, FIDA , has been ?>developed for such distributed calculations and is based on the open source Mithral SDK. We thank Art Voter, Charlie Campbell, and Peter Feibelman for useful discussions and the E O N participants who donated their computer time to make these simulations possible. This work was supported by NSF-KDI Grant No. 9980125.

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Cite this

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abstract = "Computer simulations of the arrangement and motion of atoms can reveal a great deal of information and add insight into a wide range of phenomena in chemistry, condensed matter physics, and materials science. A major limitation of such simulations, however, is the short time scale that can be simulated by conventional techniques. Well known methods can be used to solve Newton's equations but even if the interaction between the atoms is approximated in a simple way, direct classical dynamics simulations can span less than a microsecond after several weeks of computations on today's computers.",

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Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processes

Abstract

Bibliographical note

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