Modelling of free positron states in TiHx

O. N. Imas, I. Yu Karataeva, K. B. Fedorov

Research output: Contribution to journalConference articlepeer-review

Abstract

Electron energy structure, positron spectrum and positron characteristics of α-Ti and α-TiH0.125 were calculated. Self-consistent calculations of the band structure were performed by the linear muffin-tin orbital method in the atomic sphere approximation. Modelling has been made on low content of hydrogen into α-Ti with expanded close-packed hexagonal cell inclusive 8 titanium atoms. Variation of sphere radiuses permitted to consider anisotropy and spherical symmetry of potential. Positron potential and positron wave function were calculated on a base of self-consistent electron density. Then positron probability of existence into TiHx lattice and lifetime were founded. Theoretical calculation indicated a satisfactory agreement of positron characteristics absolute values with the experimental data is achieved but the tendency of values with hydrogen defects increasing is not. The reason of divergence is discussed. On the basis of experimental data and theoretical calculations it was shown that different hydrogen atom states demonstrate the different influence in the lifetime spectra.

Original languageEnglish
Article number012044
JournalIOP Conference Series: Materials Science and Engineering
Volume142
Issue number1
DOIs
Publication statusPublished - 2 Sep 2016
Event7th International Scientific Practical Conference on Innovative Technologies in Engineering - Yurga, Russian Federation
Duration: 19 May 201621 May 2016

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)

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