TY - JOUR
T1 - Embedded atom model calculations of the structures of small Ni clusters and of a full Ni monolayer on the (001) surface of Al
AU - Longo, R. C.
AU - Diéguez, O.
AU - Rey, C.
AU - Gallego, L. J.
PY - 1999/12
Y1 - 1999/12
N2 - Using the Voter and Chen embedded-atom model potential for the Ni-Al system, we performed quenched molecular dynamics simulations to obtain the structures and binding energies of small clusters and of a full monolayer of Ni atoms on the Al(001) surface. Our results show that both clusters and the monolayer undergo surface alloying, i.e., there is a tendency for the Ni atoms to be embedded in the substrate, displacing Al atoms from their initial positions. However, whereas the surface alloying of the clusters occurs rapidly, that of the monolayer requires an appreciable prior equilibration period at a temperature allowing atomic mobility; quenching without this equilibration period can freeze the system in a metastable state in which the Ni adlayer remains on an Al surface that is hardly altered. An analogous metastable state may have been achieved in experiments by other authors with ultrathin Ni films.
AB - Using the Voter and Chen embedded-atom model potential for the Ni-Al system, we performed quenched molecular dynamics simulations to obtain the structures and binding energies of small clusters and of a full monolayer of Ni atoms on the Al(001) surface. Our results show that both clusters and the monolayer undergo surface alloying, i.e., there is a tendency for the Ni atoms to be embedded in the substrate, displacing Al atoms from their initial positions. However, whereas the surface alloying of the clusters occurs rapidly, that of the monolayer requires an appreciable prior equilibration period at a temperature allowing atomic mobility; quenching without this equilibration period can freeze the system in a metastable state in which the Ni adlayer remains on an Al surface that is hardly altered. An analogous metastable state may have been achieved in experiments by other authors with ultrathin Ni films.
UR - http://www.scopus.com/inward/record.url?scp=0033426985&partnerID=8YFLogxK
U2 - 10.1007/s100530050496
DO - 10.1007/s100530050496
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AN - SCOPUS:0033426985
SN - 1434-6060
VL - 9
SP - 543
EP - 546
JO - European Physical Journal D
JF - European Physical Journal D
IS - 1-4
ER -