Atomic dynamics and local structural disorder during ultrafast melting of polycrystalline Pd

The primary distinction between solid and liquid phases is mechanical rigidity, with liquids having a disordered atomic structure that allows flow. While melting is a common phase transition, its microscopic mechanisms still remain unclear. This study uses molecular dynamics simulations to investigate ultrafast melting in polycrystalline palladium, focusing on the relationship between atomic dynamics quantified by the root-mean-squared displacement (RMSD) and local structural disorder characterized by the deviation from centrosymmetry. In the crystal bulk, melting is preceded by a gradual rise in the RMSD and local disorder. As the Lindemann limit for the RMSD is approached, the increasing concentration of lattice defects is manifested by a discontinuous rise in disorder. On melting, the rise is followed by a rapid increase in displacement, indicative of atomic flow. In contrast, the grain boundaries undergo melting through a continuous increase of both the displacement and the disorder, resembling a glass transition on heating.

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Publication Details

Journal
Scripta Materialia
Published
2025-06-21
DOI
https://doi.org/10.1016/j.scriptamat.2025.116826
Citations
2
Primary Topic
nanoparticles nucleation surface interactions
Type
article
Field-Weighted Citation Impact
2.60
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article

Atomic dynamics and local structural disorder during ultrafast melting of polycrystalline Pd

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2 citations
Scripta Materialia
nanoparticles nucleation surface interactions
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Atomic dynamics and local structural disorder during ultrafast melting of polycrystalline Pd

K. P. Migdal, Przemysław Dzięgielewski, Peter Zalden, Salman A. Khan, Igor Milov, Adam Olczak, R. Sobierajski, Vasily Zhakhovsky, K. Sokolowski-Tinten, Jerzy Antonowicz, Zuzanna Kostera
article en
2 citations

Abstract

The primary distinction between solid and liquid phases is mechanical rigidity, with liquids having a disordered atomic structure that allows flow. While melting is a common phase transition, its microscopic mechanisms still remain unclear. This study uses molecular dynamics simulations to investigate ultrafast melting in polycrystalline palladium, focusing on the relationship between atomic dynamics quantified by the root-mean-squared displacement (RMSD) and local structural disorder characterized by the deviation from centrosymmetry. In the crystal bulk, melting is preceded by a gradual rise in the RMSD and local disorder. As the Lindemann limit for the RMSD is approached, the increasing concentration of lattice defects is manifested by a discontinuous rise in disorder. On melting, the rise is followed by a rapid increase in displacement, indicative of atomic flow. In contrast, the grain boundaries undergo melting through a continuous increase of both the displacement and the disorder, resembling a glass transition on heating.

Scripta MaterialiaVol. 267
Warsaw University of Technology (PL), Universität Hamburg (DE), Deutsches Elektronen-Synchrotron DESY (DE), Institute of Physics (PL), Center for Free-Electron Laser Science (DE), Advanced Research Center for Nanolithography (Netherlands) (NL), Joint Institute for High Temperatures (RU), University of Duisburg-Essen (DE), European X-Ray Free-Electron Laser (DE), University of Twente (NL), Polish Academy of Sciences (PL)
Openalex Percentile: Top 11%
nanoparticles nucleation surface interactions
2.60
DOIOpen Access PDFOpenAlex
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