On the notion of average mechanical properties in MD simulation via homogenization

Francesco Costanzo; Gary L. Gray; Pedro C. Andia

doi:10.1088/0965-0393/12/4/S04

On the notion of average mechanical properties in MD simulation via homogenization

Francesco Costanzo, Gary L. Gray, Pedro C. Andia

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16 Scopus citations

Abstract

This paper reviews the continuum notions of average mechanical properties such as stress and strain and the meaning of such notions when molecular dynamics (MD) is used to compute them. The focus of this paper is a discussion of how boundary conditions are actually enforced in MD and what corresponding notion of averages is therefore appropriate. Finally, we discuss the concepts as they relate to the Parrinello-Rahman approach as a specific example.

Original language	English (US)
Pages (from-to)	S333-S345
Journal	Modelling and Simulation in Materials Science and Engineering
Volume	12
Issue number	4
DOIs	https://doi.org/10.1088/0965-0393/12/4/S04
State	Published - Jul 2004

All Science Journal Classification (ASJC) codes

Modeling and Simulation
General Materials Science
Condensed Matter Physics
Mechanics of Materials
Computer Science Applications

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10.1088/0965-0393/12/4/S04

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abstract = "This paper reviews the continuum notions of average mechanical properties such as stress and strain and the meaning of such notions when molecular dynamics (MD) is used to compute them. The focus of this paper is a discussion of how boundary conditions are actually enforced in MD and what corresponding notion of averages is therefore appropriate. Finally, we discuss the concepts as they relate to the Parrinello-Rahman approach as a specific example.",

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On the notion of average mechanical properties in MD simulation via homogenization

Abstract

All Science Journal Classification (ASJC) codes

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