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Bonding network and stability of clusters: the case study of Al 13 TM 4 pseudo‐tenfold surfaces
Author(s) -
Scheid Philippe,
Chatelier Corentin,
Ledieu Julian,
Fournée Vincent,
Gaudry Émilie
Publication year - 2019
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.742
H-Index - 83
ISSN - 2053-2733
DOI - 10.1107/s2053273319000202
Subject(s) - intermetallic , substructure , cluster (spacecraft) , crystallography , stability (learning theory) , materials science , surface (topology) , ab initio , chemical physics , chemical stability , electronic structure , chemistry , computational chemistry , thermodynamics , physics , computer science , geometry , metallurgy , mathematics , alloy , organic chemistry , machine learning , engineering , programming language , structural engineering
Clusters, i.e. polyhedral geometric entities, are widely used to describe the structure of complex intermetallic compounds. However, little is generally known about their physical significance. The atomic and electronic structures of the Al 13 TM 4 complex intermetallic compounds (TM = Fe, Co, Ru, Rh) have been investigated using a wide range of ab initio tools in order to examine the influence of the chemical composition on the pertinence of the bulk structure description based on 3D clusters. In addition, since surface studies were found to be a relevant approach to address the question of cluster stability in complex phases, the interplay of the cluster substructure with the 2D surface is addressed in the case of the Al 13 Co 4 (100) and Al 13 Fe 4 (010) surfaces.