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|Title:||Modelling of free positron states in TiHx|
|Authors:||Imas, Olga Nikolaevna|
Karataeva, I. Yu.
Fedorov, K. B.
|Keywords:||моделирование; позитронные состояния; позитроны; энергетические структуры; волновые функции; электронная плотность|
|Citation:||Imas O. N. Modelling of free positron states in TiHx / O. N. Imas, I. Yu. Karataeva, K. B. Fedorov // IOP Conference Series: Materials Science and Engineering. — 2016. — Vol. 142 : Innovative Technologies in Engineering : VII International Scientific Practical Conference, 19–21 May 2016, Yurga, Russian Federation : [proceedings]. — [012044, 6 p.].|
|Abstract:||Electron energy structure, positron spectrum and positron characteristics of a-Ti and a-TiH[0.125] 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 a-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.|
|Appears in Collections:||Материалы конференций|
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|dx.doi.org-10.1088-1757-899X-142-1-012044.pdf||931,07 kB||Adobe PDF||View/Open|
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