On Structural Rearrangements during the Vitrification of Molten Copper

Michael I. Ojovan; Dmitri V. Louzguine-Luzgin

doi:10.3390/ma15041313

On Structural Rearrangements during the Vitrification of Molten Copper

Michael I. Ojovan, Dmitri V. Louzguine-Luzgin

Advanced Institute for Materials Research (AIMR)

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

5 Citations (Scopus)

Abstract

We utilise displacement analysis of Cu-atoms between the chemical bond-centred Voronoi polyhedrons to reveal structural changes at the glass transition. We confirm that the disordered congruent bond lattice of Cu loses its rigidity above the glass transition temperature (T_g ) in line with Kantor–Webman theorem due to percolation via configurons (broken Cu-Cu chemical bonds). We reveal that the amorphous Cu has the T_g = 794 ± 10 K at the cooling rate q = 1 × 10¹³ K/s and that the determination of T_g based on analysis of first sharp diffraction minimum (FDSM) is sharper compared with classical Wendt–Abraham empirical criterion.

Original language	English
Article number	1313
Journal	Materials
Volume	15
Issue number	4
DOIs	https://doi.org/10.3390/ma15041313
Publication status	Published - 2022 Feb 1

Keywords

Amorphous copper
Configuron
Congruent bond lattice
Glass transition
Hausdorff–Besicovitch dimensionality
Molecular dynamic simulation
Percolation
Set theory
Vitrification
Voronoi polyhedrons

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics

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title = "On Structural Rearrangements during the Vitrification of Molten Copper",

abstract = "We utilise displacement analysis of Cu-atoms between the chemical bond-centred Voronoi polyhedrons to reveal structural changes at the glass transition. We confirm that the disordered congruent bond lattice of Cu loses its rigidity above the glass transition temperature (Tg ) in line with Kantor–Webman theorem due to percolation via configurons (broken Cu-Cu chemical bonds). We reveal that the amorphous Cu has the Tg = 794 ± 10 K at the cooling rate q = 1 × 1013 K/s and that the determination of Tg based on analysis of first sharp diffraction minimum (FDSM) is sharper compared with classical Wendt–Abraham empirical criterion.",

keywords = "Amorphous copper, Configuron, Congruent bond lattice, Glass transition, Hausdorff–Besicovitch dimensionality, Molecular dynamic simulation, Percolation, Set theory, Vitrification, Voronoi polyhedrons",

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AU - Ojovan, Michael I.

AU - Louzguine-Luzgin, Dmitri V.

N1 - Publisher Copyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/).

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Y1 - 2022/2/1

N2 - We utilise displacement analysis of Cu-atoms between the chemical bond-centred Voronoi polyhedrons to reveal structural changes at the glass transition. We confirm that the disordered congruent bond lattice of Cu loses its rigidity above the glass transition temperature (Tg ) in line with Kantor–Webman theorem due to percolation via configurons (broken Cu-Cu chemical bonds). We reveal that the amorphous Cu has the Tg = 794 ± 10 K at the cooling rate q = 1 × 1013 K/s and that the determination of Tg based on analysis of first sharp diffraction minimum (FDSM) is sharper compared with classical Wendt–Abraham empirical criterion.

AB - We utilise displacement analysis of Cu-atoms between the chemical bond-centred Voronoi polyhedrons to reveal structural changes at the glass transition. We confirm that the disordered congruent bond lattice of Cu loses its rigidity above the glass transition temperature (Tg ) in line with Kantor–Webman theorem due to percolation via configurons (broken Cu-Cu chemical bonds). We reveal that the amorphous Cu has the Tg = 794 ± 10 K at the cooling rate q = 1 × 1013 K/s and that the determination of Tg based on analysis of first sharp diffraction minimum (FDSM) is sharper compared with classical Wendt–Abraham empirical criterion.

KW - Amorphous copper

KW - Configuron

KW - Congruent bond lattice

KW - Glass transition

KW - Hausdorff–Besicovitch dimensionality

KW - Molecular dynamic simulation

KW - Percolation

KW - Set theory

KW - Vitrification

KW - Voronoi polyhedrons

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ER -

On Structural Rearrangements during the Vitrification of Molten Copper

Abstract

Keywords

ASJC Scopus subject areas

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