Title
Structure of the Al13Co4 (100) surface: Combination of surface x-ray diffraction and ab initio calculations
Date Issued
10 October 2016
Access level
open access
Resource Type
journal article
Author(s)
Gaudry
Chatelier C.
McGuirk G.M.
De Weerd M.C.
Ledieu J.
Fournée V.
Felici R.
Drnec J.
Beutier G.
De Boissieu M.
Universidad Nacional Autónoma de México
Publisher(s)
American Physical Society
Abstract
The structure of the quasicrystalline approximant Al13Co4(100) has been determined by surface x-ray diffraction (SXRD) and complementary density-functional-theory (DFT) calculations. Thanks to the use of a two-dimensional pixel detector, which speeds up the data acquisition enormously, an exceptionally large set of experimental data, consisting of 124 crystal truncation rods, has been collected and used to refine this complex structure of large unit cell and low symmetry. Various models were considered for the SXRD analysis. The best fit is consistent with a surface termination at the puckered type of planes but with a depletion of the protruding Co atoms. The surface energy of the determined surface model was calculated using DFT, and it takes a rather low value of 1.09J/m2. The results for the atomic relaxation of surface planes found by SXRD or DFT were in excellent agreement. This work opens up additional perspectives for the comprehension of related quasicrystalline surfaces.
Volume
94
Issue
16
Language
English
OCDE Knowledge area
Física atómica, molecular y química
Física y Astronomía
Scopus EID
2-s2.0-84992025900
Source
Physical Review B
ISSN of the container
24699950
Sponsor(s)
This work was supported by the ANR CAPRICE 2011-INTB 1001-01, the European C-MAC consortium. This work was made possible thanks to the HPC resources of IDRIS made available by GENCI (Grand Equipement National de Calcul Intensif) (project 99642). We acknowledge the European Synchrotron Radiation Facility for provision of synchrotron radiation facilities and we would like to thank two of us for assistance in using beamline ID03.
Sources of information:
Directorio de Producción Científica
Scopus