Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang-Landau Monte Carlo calculations (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang-Landau Monte Carlo calculations (Articolo in rivista) (literal)

Anno

• 2010-01-01T00:00:00+01:00 (literal)

Alternative label

• Piccinin, Simone; Stampfl, Catherine (2010)
  Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang-Landau Monte Carlo calculations
  in Physical review. B, Condensed matter and materials physics (Online)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Piccinin, Simone; Stampfl, Catherine (literal)

Pagina inizio

• 155427 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 81 (literal)

Rivista

• Physical review. B, Condensed matter and materials physics (Rivista)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• CNR-IOM Democritos; School of Physics - University of Sydney (literal)

Titolo

• Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang-Landau Monte Carlo calculations (literal)

Abstract

• We study the O/Pd?111? system using a lattice-gas Hamiltonian where the many-body interactions among the oxygen adsorbates are derived from a series of density-functional-theory calculations. Through Monte Carlo simulations that employ the Wang-Landau algorithm, we use this Hamiltonian to predict the order-disorder phase-transition temperature as a function of oxygen coverage. We find that oxygen forms ordered p?(2?x2)?, (sqrt(3)xsqrt(3))?R30° and p(2x1) structures, in agreement with the zero-temperature convex hull, which undergo a continuous transition to a disordered phase upon increasing the temperature. The transition temperature versus coverage curve displays peaks around the coverages corresponding to the formation of the p?(2x2) and p(2x1)? ordered structures, similar to what has been found from experimental and theoretical studies of the O/Pt?(111?) and O/Ru(0001) systems. (literal)

Prodotto di

• MD.P06.025.001 Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.002) (Modulo)
• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)

Autore CNR

• SIMONE PICCININ (Unità di personale interno)

Incoming links:

Autore CNR di

• SIMONE PICCININ (Unità di personale interno)

Prodotto

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)
• MD.P06.025.001 Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.002) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Physical review. B, Condensed matter and materials physics (Rivista)