abstract

• Abstract: Based on the structural and energetic properties of an atomistic cluster a method to measure the degree of amorphousness of the cluster is proposed. The proposed method is applied to gold-copper nanoalloys with sizes of 38, 55, 365, 933 atoms, and with structural and energetic properties obtained through molecular dynamics simulation and the Gupta potential model. Results show that structures with a low degree of amorphousness have perfect or distorted geometries which are fully identified as Mackay icosahedron, truncated octahedron, pancake, or fcc, while those with a high degree of amorphousness are also fully identified as amorphous, in agreement with results reported in the literature. The proposed method should be a promising tool to easily identify how ordered or disordered an atomistic cluster is, as well as for the easily identification of the local environment of the core or surface atoms of the cluster, among others. Graphical abstract: [Figure not available: see fulltext.]. © 2019, EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature.

authors

• Cabrera Trujillo José Manuel
• Galván Peña César Gabriel
• Montejano Carrizales Juan Martin

publication date

• 2019-01-01

published in

• European Physical Journal B  Journal

keywords

• Mesoscopic and Nanoscale Systems Binary clusters; Degree of amorphousness; Distorted geometry; Energetic properties; Local environments; Mesoscopic and nanoscale systems; Molecular dynamics simulations; Potential Model; Molecular dynamics

Digital Object Identifier (DOI)

• 10.1140/epjb/e2019-100312-4

start page

end page

volume

• 92

issue

• 10