Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 10558-10566 |
| Seitenumfang | 9 |
| Fachzeitschrift | Physical Review B - Condensed Matter and Materials Physics |
| Jahrgang | 56 |
| Ausgabenummer | 16 |
| Publikationsstatus | Veröffentlicht - 1 Jan. 1997 |
Abstract
Based on low-energy electron diffraction structural investigations of ordered and disordered phases of O/Ni(111) that show that occupation of both fcc and hcp sites can be forced either by thermal activation or by coverage, the lateral interactions and the binding-energy difference of fcc and hcp sites are redetermined for this system by simulating the phase diagram with Monte Carlo simulations, concentrating on the coverage range between 0.25 and 0.33 ML. From a comparison of the temperature dependence of the occupation probability of fcc and hcp sites in experiment and simulations, the difference in binding energy between fcc and hcp sites is determined to be 46 meV. Using a minimum set of five pairwise lateral interactions, the experimental phase diagram in the investigated coverage range is reproduced in detail. Even the complex diffraction patterns experimentally observed in the domain-wall phase are well reproduced in the simulations. We show in particular that this phase is only stabilized by entropy. Critical properties of the (Formula presented) order-disorder transition are discussed briefly.
ASJC Scopus Sachgebiete
- Werkstoffwissenschaften (insg.)
- Elektronische, optische und magnetische Materialien
- Physik und Astronomie (insg.)
- Physik der kondensierten Materie
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in: Physical Review B - Condensed Matter and Materials Physics, Jahrgang 56, Nr. 16, 01.01.1997, S. 10558-10566.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - O/Ni(111)
T2 - Lateral interactions and binding-energy difference between fcc and hcp sites
AU - Schwennicke, C.
AU - Pfnür, H.
PY - 1997/1/1
Y1 - 1997/1/1
N2 - Based on low-energy electron diffraction structural investigations of ordered and disordered phases of O/Ni(111) that show that occupation of both fcc and hcp sites can be forced either by thermal activation or by coverage, the lateral interactions and the binding-energy difference of fcc and hcp sites are redetermined for this system by simulating the phase diagram with Monte Carlo simulations, concentrating on the coverage range between 0.25 and 0.33 ML. From a comparison of the temperature dependence of the occupation probability of fcc and hcp sites in experiment and simulations, the difference in binding energy between fcc and hcp sites is determined to be 46 meV. Using a minimum set of five pairwise lateral interactions, the experimental phase diagram in the investigated coverage range is reproduced in detail. Even the complex diffraction patterns experimentally observed in the domain-wall phase are well reproduced in the simulations. We show in particular that this phase is only stabilized by entropy. Critical properties of the (Formula presented) order-disorder transition are discussed briefly.
AB - Based on low-energy electron diffraction structural investigations of ordered and disordered phases of O/Ni(111) that show that occupation of both fcc and hcp sites can be forced either by thermal activation or by coverage, the lateral interactions and the binding-energy difference of fcc and hcp sites are redetermined for this system by simulating the phase diagram with Monte Carlo simulations, concentrating on the coverage range between 0.25 and 0.33 ML. From a comparison of the temperature dependence of the occupation probability of fcc and hcp sites in experiment and simulations, the difference in binding energy between fcc and hcp sites is determined to be 46 meV. Using a minimum set of five pairwise lateral interactions, the experimental phase diagram in the investigated coverage range is reproduced in detail. Even the complex diffraction patterns experimentally observed in the domain-wall phase are well reproduced in the simulations. We show in particular that this phase is only stabilized by entropy. Critical properties of the (Formula presented) order-disorder transition are discussed briefly.
UR - http://www.scopus.com/inward/record.url?scp=0343059495&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.56.10558
DO - 10.1103/PhysRevB.56.10558
M3 - Article
AN - SCOPUS:0343059495
VL - 56
SP - 10558
EP - 10566
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 1098-0121
IS - 16
ER -