A computer simulation study of the ground-state configurations of Fe and Fe-Al clusters

O. Diéguez; R. C. Longo; C. Rey; L. J. Gallego

doi:10.1007/s100530050383

A computer simulation study of the ground-state configurations of Fe and Fe-Al clusters

O. Diéguez^*, R. C. Longo, C. Rey, L. J. Gallego

^*Corresponding author for this work

University of Santiago de Compostela

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

Using the noncentral embedded atom model potential recently proposed by Besson and Morillo for Fe_1-yAl_y bulk alloys (y ≤ 0.5), we performed computer simulations to predict the ground-state configurations of Fe_n and Fe_n-xAl_x clusters (n ≤ 19). The computed structures of Fe_n clusters are in general agreement with such theoretical results as have been obtained by density functional calculations (i.e. for n ≤ 7). The results for Fe-rich Fe_n-xAl_x clusters show surface segregation of Al, which is in keeping with the findings of a previous study of Ni_n-xAl_x clusters.

Original language	English
Pages (from-to)	573-576
Number of pages	4
Journal	European Physical Journal D
Volume	7
Issue number	4
DOIs	https://doi.org/10.1007/s100530050383
State	Published - Dec 1999
Externally published	Yes

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title = "A computer simulation study of the ground-state configurations of Fe and Fe-Al clusters",

abstract = "Using the noncentral embedded atom model potential recently proposed by Besson and Morillo for Fe1-yAly bulk alloys (y ≤ 0.5), we performed computer simulations to predict the ground-state configurations of Fen and Fen-xAlx clusters (n ≤ 19). The computed structures of Fen clusters are in general agreement with such theoretical results as have been obtained by density functional calculations (i.e. for n ≤ 7). The results for Fe-rich Fen-xAlx clusters show surface segregation of Al, which is in keeping with the findings of a previous study of Nin-xAlx clusters.",

author = "O. Di{\'e}guez and Longo, \{R. C.\} and C. Rey and Gallego, \{L. J.\}",

year = "1999",

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AU - Diéguez, O.

AU - Longo, R. C.

AU - Rey, C.

AU - Gallego, L. J.

PY - 1999/12

Y1 - 1999/12

N2 - Using the noncentral embedded atom model potential recently proposed by Besson and Morillo for Fe1-yAly bulk alloys (y ≤ 0.5), we performed computer simulations to predict the ground-state configurations of Fen and Fen-xAlx clusters (n ≤ 19). The computed structures of Fen clusters are in general agreement with such theoretical results as have been obtained by density functional calculations (i.e. for n ≤ 7). The results for Fe-rich Fen-xAlx clusters show surface segregation of Al, which is in keeping with the findings of a previous study of Nin-xAlx clusters.

AB - Using the noncentral embedded atom model potential recently proposed by Besson and Morillo for Fe1-yAly bulk alloys (y ≤ 0.5), we performed computer simulations to predict the ground-state configurations of Fen and Fen-xAlx clusters (n ≤ 19). The computed structures of Fen clusters are in general agreement with such theoretical results as have been obtained by density functional calculations (i.e. for n ≤ 7). The results for Fe-rich Fen-xAlx clusters show surface segregation of Al, which is in keeping with the findings of a previous study of Nin-xAlx clusters.

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A computer simulation study of the ground-state configurations of Fe and Fe-Al clusters

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