TY  - JOUR
AU  - Olczak, Adam
AU  - Sobierajski, Ryszard
AU  - Dzięgielewski, Przemysław
AU  - Khan, Salman A.
AU  - Kostera, Zuzanna
AU  - Migdal, Kirill P.
AU  - Milov, Igor
AU  - Sokolowski-Tinten, Klaus
AU  - Zalden, Peter
AU  - Zhakhovsky, Vasily V.
AU  - Antonowicz, Jerzy
TI  - Atomic dynamics and local structural disorder during ultrafast melting of polycrystalline Pd
JO  - Scripta materialia
VL  - 267
SN  - 1359-6462
CY  - Amsterdam [u.a.]
PB  - Elsevier Science
M1  - PUBDB-2026-00501
SP  - 116826
PY  - 2025
AB  - 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.
LB  - PUB:(DE-HGF)16
DO  - DOI:10.1016/j.scriptamat.2025.116826
UR  - https://bib-pubdb1.desy.de/record/644958
ER  -