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A New Model for the Simulation of Interfaces at High Temperature*

Published online by Cambridge University Press:  26 February 2011

J. F. Lutsko ,
T. Nguyen ,
S. R. Phillpot ,
D. Wolf  and
S. Yip
J. F. Lutsko
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439
T. Nguyen
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439
S. R. Phillpot
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439
D. Wolf
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439
S. Yip
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439
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Abstract

A new method for the molecular dynamics simulation of bulk planar interfaces at high temperatures is presented. The method uses the basic Parrinallo-Rahman (constant stress) scheme modified, however, for the application to inhomogeneous systems. Since our computational cell contains only one interface with 2-d periodic boundary conditions we are able to study isolated interfaces all the way up to melting. The interaction between boundaries which may lead to their annihilation at higher temperatures, which is a problem when 3-d periodic boundaries are applied, is thus avoided. As an application, the method is used to study the stability of a grain boundary at high temperatures. Observations on a possible connection between grain boundary migration and “premelting” are discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 122: Symposium I – Interfacial Structure, Properties, and Design , 1988 , 129
Copyright
Copyright © Materials Research Society 1988

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Footnotes

**

Permanent address: Dept. of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139

*

Work supported by the U.S. Department of Energy, BES-Materials Sciences, under Contract W-31-109-Eng-38.

References

REFERENCES

1. Wolf, D., J. Am. Cer. Soc. 67, 1 (1984).Google Scholar
2. Wolf, D., in “Computer Simulation in Material Science” (ed. by Arseerault, R. J., Beeler, J. R. and Esterling, D. M.), ASM, Metals Park, Ohio, 1987, p. 111 ff.Google Scholar
3. Parrinello, M. and Rahman, A., J. Appl. Phys. 52, 7182 (1981).Google Scholar
4. Nguyen, T., Yip, S., Wolf, D., and Lutsko, J. F., to be published in Proc. Int. Conf. on “Structure and Properties of Internal Interfaces”, Lake Placid, 1987.Google Scholar
5. Lutsko, J. F., Nguyen, T., Phillpot, S. R., Wolf, D., and Yip, S., to be submitted to Phys. Rev. B.Google Scholar