Composition-dependent melting behaviour of NaxK55-x core-shell nanoalloys (Articolo in rivista)

Type
Label
  • Composition-dependent melting behaviour of NaxK55-x core-shell nanoalloys (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1080/00268976.2014.919039 (literal)
Alternative label
  • Asgari, Mehdi; Behnejad, Hassan; Fortunelli, Alessandro (2014)
    Composition-dependent melting behaviour of NaxK55-x core-shell nanoalloys
    in Molecular physics (Print); TAYLOR & FRANCIS LTD, London (Regno Unito)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Asgari, Mehdi; Behnejad, Hassan; Fortunelli, Alessandro (literal)
Pagina inizio
  • 2933 (literal)
Pagina fine
  • 2944 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 112 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 12 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 22 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Tarbiat Modares University; Consiglio Nazionale delle Ricerche (CNR) (literal)
Titolo
  • Composition-dependent melting behaviour of NaxK55-x core-shell nanoalloys (literal)
Abstract
  • Molecular dynamics simulations at constant temperature are performed to investigate melting-like transition in Na13K42, Na19K36 and Na26K29 nanoalloys using a second-moment-approximation tight-binding analytic potential to calculate the forces on the constituent atoms. A weighted histogram analysis method is employed to remove non-ergodicity issues due to the complex potential energy surface of these nanoalloys. The heat capacity shows three distinctive steps in melting for Na13K42, while Na26K29 and Na19K36 have two-step and one-step melting transition, respectively. The steepest descent method is used to quench the configurations in a given interval during the simulation and also study the isomerisation processes occurring at different temperatures. Analysing the configuration energies of quenched structures for the entire nanoalloy and the core atoms separately gives more details about the melting mechanism. The Lindemann parameter is also calculated at several temperatures during the simulation which shows a gradual increase for Na13K42 and Na26K29 while a sharp change is observed for Na19K36. These findings are in agreement with the multi-step nature of the phase transition in Na13K42 and Na26K29 and one-step melting of the Na19K36 magic composition. (literal)
Editore
Prodotto di
Autore CNR
Insieme di parole chiave

Incoming links:


Prodotto
Autore CNR di
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
Editore di
Insieme di parole chiave di
data.CNR.it