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6CCVD Research

The interaction between light impurities and vacancies in titanium and aluminum metals - A DFT study

At a Glance

Section titled ā€œAt a Glanceā€
MetadataDetails
Publication Date2016-05-31
JournalSt Petersburg Polytechnical University Journal Physics and Mathematics
AuthorsA. I. Kartamyshev, Dat D. Vo, Alexey G. Lipnitskii
InstitutionsTon Duc Thang University, Belgorod National Research University
Citations6

Abstract

Section titled ā€œAbstractā€

In this paper, we present binding energies between hydrogen (H), carbon (C), nitrogen (N) and oxygen (O) atoms and a vacancy in the hexagonal closed-packed (HCP) lattice of titanium (Ti) and the face centered cubic (FCC) lattice of aluminum (Al), calculated using the density functional theory (DFT). We have also investigated the trapping of up to five hydrogen atoms by a vacancy and the reduction of the vacancy formation energy, due to the formation of a hydrogen-vacancy complex. We used the molecular-dynamics modeling with consecutive relaxation at 0 K to obtain an atomic configuration of the vacancy-impurity complex, corresponding to the global energy minimum. According to our calculations, C-V, H-V, C- (H-V), N-(H-V) complexes are stable in the Al lattice with only H-V complex being stable in Ti. The formation of C-(H-V) and N-(H-V) complexes in the Al lattice results in the negative vacancy formation energy. The formation of H-V complex decreases the vacancy formation energy by 0.26 eV in the Ti lattice. A vacancy in the Ti lattice can trap up to four hydrogen atoms.

Tech Support

Section titled ā€œTech Supportā€

Original Source

Section titled ā€œOriginal Sourceā€

References

Section titled ā€œReferencesā€
  1. 1994 - Formation of superabundant vacancies in Pd hydride under high hydrogen pressures [Crossref]
  2. 1993 - Evidence of copious vacancy formation in Ni and Pd under a high hydrogen pressure [Crossref]
  3. 2003 - Superabundant vacancy-hydrogen clusters in electrodeposited Ni and Cu [Crossref]
  4. 2016 - Hydrogen solubility in hcp titanium with the account of vacancy complexes and hydrides: A DFT study [Crossref]
  5. 1999 - A high pressure investigation of Pd and the Pd-H system [Crossref]
  6. 2000 - Formation of superabundant vacancies in Pd-H alloys [Crossref]
  7. 1996 - Superabundant vacancies and enhanced diffusion in Pd-Rh alloys under high hydrogen pressures
  8. 2006 - The effect of hydrogenated phase transformation on hydrogen-related vacancy formation in Pd1āˆ’xAgx alloy [Crossref]
  9. 1997 - Hydrogen in aluminum [Crossref]
  10. 2001 - Hydrogen-induced superabundant vacancies and diffusion enhancement in some FCC metals [Crossref]

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