### Abstract

Elasticity theory, density-functional theory (DFT), and embedded-atom method (EAM) calculations were combined to show that the conventional energetic argument cannot possibly account for the experimental observations of finite facet lengths for the aluminum GB with average [11̄0] orientation. Using DFT and EAM, it was shown that the actual stress for the aluminum GB is much smaller than the threshold value, causing the equilibrium facet length to tend to infinity. Finally, this was confirmed by EAM calculations of the total energy as a function of facet length for the aluminum bicrystal with multiple GB facets.

Original language | English |
---|---|

Journal | Physical Review Letters |

Volume | 90 |

Issue number | 24 |

Publication status | Published - Jun 20 2003 |

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### ASJC Scopus subject areas

- Physics and Astronomy(all)

### Cite this

*Physical Review Letters*,

*90*(24).

**Why do grain boundaries exhibit finite facet lengths?** / Hamilton, J. C.; Siegel, Donald J.; Daruka, Istvan; Léonard, François.

Research output: Contribution to journal › Article

*Physical Review Letters*, vol. 90, no. 24.

}

TY - JOUR

T1 - Why do grain boundaries exhibit finite facet lengths?

AU - Hamilton, J. C.

AU - Siegel, Donald J.

AU - Daruka, Istvan

AU - Léonard, François

PY - 2003/6/20

Y1 - 2003/6/20

N2 - Elasticity theory, density-functional theory (DFT), and embedded-atom method (EAM) calculations were combined to show that the conventional energetic argument cannot possibly account for the experimental observations of finite facet lengths for the aluminum GB with average [11̄0] orientation. Using DFT and EAM, it was shown that the actual stress for the aluminum GB is much smaller than the threshold value, causing the equilibrium facet length to tend to infinity. Finally, this was confirmed by EAM calculations of the total energy as a function of facet length for the aluminum bicrystal with multiple GB facets.

AB - Elasticity theory, density-functional theory (DFT), and embedded-atom method (EAM) calculations were combined to show that the conventional energetic argument cannot possibly account for the experimental observations of finite facet lengths for the aluminum GB with average [11̄0] orientation. Using DFT and EAM, it was shown that the actual stress for the aluminum GB is much smaller than the threshold value, causing the equilibrium facet length to tend to infinity. Finally, this was confirmed by EAM calculations of the total energy as a function of facet length for the aluminum bicrystal with multiple GB facets.

UR - http://www.scopus.com/inward/record.url?scp=0041303714&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0041303714&partnerID=8YFLogxK

M3 - Article

VL - 90

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 24

ER -