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In-depth characterization of icosahedral ordering in liquid copper

In-depth characterization of icosahedral ordering in liquid copper
In-depth characterization of icosahedral ordering in liquid copper
The presence of icosahedral ordering in liquid copper at temperatures close to the melting point is now wellestablished both experimentally and through computer simulation. However, a more elaborate analysis of local icosahedral and icosahedron-like structures, together with a system for classifying such structures based on some measure of “icosahedrity”, has so far been conspicuously absent in the literature. Similarly, the dynamics of these structures has not yet received the attention it merits. We present a new method for structural analysis, which combines Voronoi analysis with bond-orientational
order parameters, and apply it to liquid Cu configurations obtained from tight-binding molecular dynamics at arange of temperatures near the melting point. We introduce a clear system for classifying local structures according to their degree of similarity to the perfect icosahedron, and show how their energies of formation correlate with our structural descriptor. We examine the frequencies of occurrence for the classes of Voronoi polyhedra we distinguish, calculate their lifetimes, and establish the temperature dependence of these properties. We explore the dynamics of icosahedron-like structures by examining how individual classes transform between one another. Finally, we perform structural correlation analysis, demonstrating, among other things, that icosahedra and icosahedron-like structures preferentially connect and show a tendency towards clustering. We believe our approach can be readily applied in studies of icosahedral ordering in liquid metals or metallic glasses.
liquid copper, Icosahedral copper, voronoi analysis, bond-orientational order parmameters, tight-binding molecular dynamics
0927-0256
57-74
Winczewski, Szymon
4c989463-5a91-42fa-99d8-e2aa2faddd46
Dziedzic, Jacek
8e2fdb55-dade-4ae4-bf1f-a148a89e4383
Rybicki, Jarosław
07e37045-a3a7-4b76-b2b7-61118a3b92e2
Winczewski, Szymon
4c989463-5a91-42fa-99d8-e2aa2faddd46
Dziedzic, Jacek
8e2fdb55-dade-4ae4-bf1f-a148a89e4383
Rybicki, Jarosław
07e37045-a3a7-4b76-b2b7-61118a3b92e2

Winczewski, Szymon, Dziedzic, Jacek and Rybicki, Jarosław (2019) In-depth characterization of icosahedral ordering in liquid copper. Computational Materials Science, 166, 57-74. (doi:10.1016/j.commatsci.2019.03.038).

Record type: Article

Abstract

The presence of icosahedral ordering in liquid copper at temperatures close to the melting point is now wellestablished both experimentally and through computer simulation. However, a more elaborate analysis of local icosahedral and icosahedron-like structures, together with a system for classifying such structures based on some measure of “icosahedrity”, has so far been conspicuously absent in the literature. Similarly, the dynamics of these structures has not yet received the attention it merits. We present a new method for structural analysis, which combines Voronoi analysis with bond-orientational
order parameters, and apply it to liquid Cu configurations obtained from tight-binding molecular dynamics at arange of temperatures near the melting point. We introduce a clear system for classifying local structures according to their degree of similarity to the perfect icosahedron, and show how their energies of formation correlate with our structural descriptor. We examine the frequencies of occurrence for the classes of Voronoi polyhedra we distinguish, calculate their lifetimes, and establish the temperature dependence of these properties. We explore the dynamics of icosahedron-like structures by examining how individual classes transform between one another. Finally, we perform structural correlation analysis, demonstrating, among other things, that icosahedra and icosahedron-like structures preferentially connect and show a tendency towards clustering. We believe our approach can be readily applied in studies of icosahedral ordering in liquid metals or metallic glasses.

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COMMAT-D-18-01949R1_preprint - Accepted Manuscript
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Accepted/In Press date: 20 March 2019
e-pub ahead of print date: 4 May 2019
Keywords: liquid copper, Icosahedral copper, voronoi analysis, bond-orientational order parmameters, tight-binding molecular dynamics

Identifiers

Local EPrints ID: 430869
URI: http://eprints.soton.ac.uk/id/eprint/430869
ISSN: 0927-0256
PURE UUID: 7d8a0d79-043c-4196-b076-cd3394bed0a4
ORCID for Jacek Dziedzic: ORCID iD orcid.org/0000-0003-4786-372X

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Date deposited: 16 May 2019 16:30
Last modified: 16 Mar 2024 07:51

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Contributors

Author: Szymon Winczewski
Author: Jacek Dziedzic ORCID iD
Author: Jarosław Rybicki

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