Skip to main content Accessibility help
×
Home
Hostname: page-component-cf9d5c678-mpvvr Total loading time: 0.207 Render date: 2021-07-30T15:00:17.021Z Has data issue: true Feature Flags: { "shouldUseShareProductTool": true, "shouldUseHypothesis": true, "isUnsiloEnabled": true, "metricsAbstractViews": false, "figures": true, "newCiteModal": false, "newCitedByModal": true, "newEcommerce": true, "newUsageEvents": true }

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

Published online by Cambridge University Press:  26 February 2011

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
Get access

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
Copyright
Copyright © Materials Research Society 1988

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

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

1. Wolf, D., J. Am. Cer. Soc. 67, 1 (1984).CrossRefGoogle 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).CrossRefGoogle 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

Send article to Kindle

To send this article to your Kindle, first ensure no-reply@cambridge.org is added to your Approved Personal Document E-mail List under your Personal Document Settings on the Manage Your Content and Devices page of your Amazon account. Then enter the ‘name’ part of your Kindle email address below. Find out more about sending to your Kindle. Find out more about sending to your Kindle.

Note you can select to send to either the @free.kindle.com or @kindle.com variations. ‘@free.kindle.com’ emails are free but can only be sent to your device when it is connected to wi-fi. ‘@kindle.com’ emails can be delivered even when you are not connected to wi-fi, but note that service fees apply.

Find out more about the Kindle Personal Document Service.

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

Send article to Dropbox

To send this article to your Dropbox account, please select one or more formats and confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your <service> account. Find out more about sending content to Dropbox.

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

Send article to Google Drive

To send this article to your Google Drive account, please select one or more formats and confirm that you agree to abide by our usage policies. If this is the first time you use this feature, you will be asked to authorise Cambridge Core to connect with your <service> account. Find out more about sending content to Google Drive.

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

Reply to: Submit a response

Please enter your response.

Your details

Please enter a valid email address.

Conflicting interests

Do you have any conflicting interests? *