Open AccessMolecular Dynamics Simulations of Structural Changes for a Molten Ag54Cu1 Cluster during Cooling
Author(s) -
Zhijing Zhang
Publication year - 2022
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2148/1/012005
Subject(s) - icosahedral symmetry , cluster (spacecraft) , molecular dynamics , atom (system on chip) , chemical physics , crystallography , materials science , position (finance) , copper , molecular physics , chemistry , atomic physics , computational chemistry , physics , metallurgy , finance , computer science , economics , embedded system , programming language
Structural changes of an Ag 54 Cu 1 cluster had been computationally studied by molecular dynamics approaches. Packing transition was demonstrated by analytical tools including potential energy, atomic density profiles, and shape factor as well as visually packing images. During the process of temperature decreasing, this cluster preferentially assumes icosahedral geometry. Copper atom usually has an atomic position inside a cluster. As temperature decreases, its position will change. Potential energy shows different temperature regimes in the structural transformation. Atomic density profile gives packing pattern in different region. Shape factor presents the morphology changes of this cluster.