TY - JOUR
T1 - Modelling of free positron states in TiHx
AU - Imas, O. N.
AU - Karataeva, I. Yu
AU - Fedorov, K. B.
N1 - Publisher Copyright:
© Published under licence by IOP Publishing Ltd.
Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2016/9/2
Y1 - 2016/9/2
N2 - 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.
AB - 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.
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U2 - 10.1088/1757-899X/142/1/012044
DO - 10.1088/1757-899X/142/1/012044
M3 - Conference article
AN - SCOPUS:84988451600
VL - 142
JO - IOP Conference Series: Materials Science and Engineering
JF - IOP Conference Series: Materials Science and Engineering
SN - 1757-8981
IS - 1
M1 - 012044
T2 - 7th International Scientific Practical Conference on Innovative Technologies in Engineering
Y2 - 19 May 2016 through 21 May 2016
ER -