A molecular dynamics study of grain boundary phase equilibria: The case of the Σ = 13 boundary

Gretchen Kalonji; Pierre Deymier; Reza Najafabadi; Sidney Yip

doi:10.1016/0039-6028(84)90705-2

A molecular dynamics study of grain boundary phase equilibria: The case of the Σ = 13 boundary

Gretchen Kalonji, Pierre Deymier, Reza Najafabadi, Sidney Yip

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

21 Scopus citations

Abstract

Computer molecular dynamics simulations of a two-dimensional Σ = 13 bicrystal, interacting through a Lennard-Jones potential, have been performed. Grain boundary phase equilibria were studied through the temperature dependence of the bicrystal enthalpy. Two phenomena were studied: a transition to a liquid-like layer at approximately 80% of the bulk melting point, and a reorientation of the grain boundary from the Σ = 13 misorientation of 27.80 ° to a misorientation of approximately 44 °.

Original language	English (US)
Pages (from-to)	77-83
Number of pages	7
Journal	Surface Science
Volume	144
Issue number	1
DOIs	https://doi.org/10.1016/0039-6028(84)90705-2
State	Published - Aug 2 1984
Externally published	Yes

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1016/0039-6028(84)90705-2

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abstract = "Computer molecular dynamics simulations of a two-dimensional Σ = 13 bicrystal, interacting through a Lennard-Jones potential, have been performed. Grain boundary phase equilibria were studied through the temperature dependence of the bicrystal enthalpy. Two phenomena were studied: a transition to a liquid-like layer at approximately 80% of the bulk melting point, and a reorientation of the grain boundary from the Σ = 13 misorientation of 27.80 ° to a misorientation of approximately 44 °.",

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AU - Kalonji, Gretchen

AU - Deymier, Pierre

AU - Najafabadi, Reza

AU - Yip, Sidney

PY - 1984/8/2

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AB - Computer molecular dynamics simulations of a two-dimensional Σ = 13 bicrystal, interacting through a Lennard-Jones potential, have been performed. Grain boundary phase equilibria were studied through the temperature dependence of the bicrystal enthalpy. Two phenomena were studied: a transition to a liquid-like layer at approximately 80% of the bulk melting point, and a reorientation of the grain boundary from the Σ = 13 misorientation of 27.80 ° to a misorientation of approximately 44 °.

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A molecular dynamics study of grain boundary phase equilibria: The case of the Σ = 13 boundary

Abstract

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