Intrinsic defects and krypton impurity atoms in hcp titanium: A first-principles study (Articolo in rivista)

Type

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

Label

• Intrinsic defects and krypton impurity atoms in hcp titanium: A first-principles study (Articolo in rivista) (literal)

Anno

• 2011-01-01T00:00:00+01:00 (literal)

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

• 10.1103/PhysRevB.83.054120 (literal)

Alternative label

• Raji, Abdulrafiu T.; Mazzarello, Riccardo; Scandolo, Sandro; Nsengiyumva, Schadrack; Haerting, Margit; Britton, David. T. (2011)
  Intrinsic defects and krypton impurity atoms in hcp titanium: A first-principles study
  in Physical review. B, Condensed matter and materials physics
  (literal)

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

• Raji, Abdulrafiu T.; Mazzarello, Riccardo; Scandolo, Sandro; Nsengiyumva, Schadrack; Haerting, Margit; Britton, David. T. (literal)

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

• 83 (literal)

Rivista

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

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

• 10 (literal)

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

• 5 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• University of Cape Town; RWTH Aachen University; RWTH Aachen University; Abdus Salam International Centre for Theoretical Physics; Consiglio Nazionale delle Ricerche (CNR) (literal)

Titolo

• Intrinsic defects and krypton impurity atoms in hcp titanium: A first-principles study (literal)

Abstract

• We report on the migration of monovacancies, divacancies, and substitutional krypton atoms in hcp titanium using the nudged elastic band method, in the framework of ab initio density functional theory. The divacancy migration energy barrier is found to be lower than that of a monovacancy. The migration of substitutional krypton in titanium is governed by the vacancy mechanism, if there is an excess of nonequilibrium vacancies after the implantation. However, if thermal vacancies dominate, krypton atom migration is expected to proceed via the dissociation mechanism. We also present ab initio calculations on the formation of clusters of multiple substitutional impurity krypton atoms and the interactions between krypton impurities and vacancies in titanium. We have found that, analogous to multiple interstitial krypton clusters, clusters of substitutional krypton atoms are energetically unstable, but are stabilized by vacancies. However, the efficiency of stabilization by vacancies depends strongly on the spatial distribution of the vacancies within the clusters. This study indicates the possibility of inert gases to nucleate in voids created by vacancies in ion implantation processes. (literal)

Prodotto di

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

Autore CNR

• SANDRO SCANDOLO (Unità di personale esterno)

Incoming links:

Autore CNR di

• SANDRO SCANDOLO (Unità di personale esterno)

Prodotto

• 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)