TY - JOUR
T1 - Theoretical study of Ti and Fe surface alloys on Al(0 0 1) substrate
AU - Spisak, Daniel
AU - Hafner, Juergen
N1 - Zeitschrift: Applied Surface Science
DOI: 10.1016/j.apsusc.2005.12.069
Coden: ASUSE
Affiliations: Institut für Materialphysik, Center for Computational Materials Science, Universität Wien, Sensengasse 8, A-1090 Wien, Austria
Adressen: Spi¹ák, D.; Institut für Materialphysik; Center for Computational Materials Science; Universität Wien; Sensengasse 8 A-1090 Wien, Austria; email: [email protected]
Import aus Scopus: 2-s2.0-33744541849
22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter)
22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)
PY - 2006
Y1 - 2006
N2 - Accurate density-functional calculations are performed to investigate the formation of Ti and Fe ultrathin alloys on Al(0 0 1) surface. It is demonstrated that a deposition of Ti monolayer on Al(0 0 1) substrate leads to the formation of Al3Ti surface alloy with Ti atoms arranged according to the L12 stacking, distinct from the D022 structure characteristic of a bulk Al3Ti compound. A quest for the reason of this distinct atomic arrangement led us to the study of the surface structure of Al3Ti(0 0 1) compound. It is concluded that even the Al3Ti(0 0 1) surface is terminated with three layers assuming a L12 stacking and hence this stacking fault can be classified as a surface-induced stacking fault. Several possibilities of Fe atoms distributed in the surface region of Al(0 0 1) have been examined. The most stable configuration is the one with the compact Fe monolayer on Al(0 0 1) and covered by one Al monolayer. Lastly, our calculations show that there is no barrier for the penetration of Fe adatoms below the Al(0 0 1) surface; however, such a barrier is present for a Ti-alloyed Al(0 0 1) surface. Œ 2005 Elsevier B.V. All rights reserved.
AB - Accurate density-functional calculations are performed to investigate the formation of Ti and Fe ultrathin alloys on Al(0 0 1) surface. It is demonstrated that a deposition of Ti monolayer on Al(0 0 1) substrate leads to the formation of Al3Ti surface alloy with Ti atoms arranged according to the L12 stacking, distinct from the D022 structure characteristic of a bulk Al3Ti compound. A quest for the reason of this distinct atomic arrangement led us to the study of the surface structure of Al3Ti(0 0 1) compound. It is concluded that even the Al3Ti(0 0 1) surface is terminated with three layers assuming a L12 stacking and hence this stacking fault can be classified as a surface-induced stacking fault. Several possibilities of Fe atoms distributed in the surface region of Al(0 0 1) have been examined. The most stable configuration is the one with the compact Fe monolayer on Al(0 0 1) and covered by one Al monolayer. Lastly, our calculations show that there is no barrier for the penetration of Fe adatoms below the Al(0 0 1) surface; however, such a barrier is present for a Ti-alloyed Al(0 0 1) surface. Œ 2005 Elsevier B.V. All rights reserved.
U2 - 10.1016/j.apsusc.2005.12.069
DO - 10.1016/j.apsusc.2005.12.069
M3 - Article
SN - 0169-4332
VL - 252
SP - 5376
EP - 5378
JO - Applied Surface Science
JF - Applied Surface Science
IS - 15
ER -