Issues »  Volume 38, Issue 9

An Atomic Scale Study of Structural and Electronic Properties for $\alpha$-Zirconium with Single Vacancies and Vacancy Clusters

V. O. Kharchenko$^{1}$, D. O. Kharchenko$^{1}$, X. Wu$^{2}$, B. Wen$^{2}$, L. Wu$^{2}$, W. Zhang$^{2}$

$^{1}$Institute of Applied Physics, NAS of Ukraine, 58 Petropavlivska Str., 40000 Sumy, Ukraine
$^{2}$The First Institute, Nuclear Power Institute of China, 328, the 1st Section, Changshundadao Road, Shuangliu, Chengdu, China

Received: 25.05.2016. Download: PDF

We study structural, electronic, and energy properties of pure zirconium with isolated vacancies and their clusters. We discuss the lattice constant change in pure zirconium with different concentrations of isolated vacancy and different configurations of di- and trivacancy. We analyse the stability of small vacancy clusters containing divacancy characterized by different distances between two vacancies and trivacancy of different configuration. As shown, the lattice constant decreases with an increase in the concentration of isolated vacancies, whereas single vacancy formation energy increases indicating that isolated vacancies will tend to form clusters. By studying stability of small vacancy clusters containing di- and trivacancies, it is shown that, if the distance between vacancies in a cluster does not exceed the first-neighbours’ distance, the corresponding vacancy cluster will be stable. In the opposite case, the interaction between vacancies in divacancy promotes formation of isolated vacancies, whereas the trivacancy will decompose into divacancy and isolated vacancy or three isolated vacancies, depending on distances between vacancies in trivacancy. Distributions of electronic density and density of states for pure zirconium with single vacancy as well as the most stable configurations of di- and trivacancies are studied in detail.

Key words: ab initio calculations, linearized augmented plane wave method, vacancy, binding energy, electronic properties.

URL: http://mfint.imp.kiev.ua/en/abstract/v38/i09/1195.html

DOI: https://doi.org/10.15407/mfint.38.09.1195

PACS: 61.50.Lt, 61.72.Bb, 61.72.jd, 71.15.Ap, 71.15.Mb, 71.15.Nc, 71.20.Be, 73.22.Dj

Citation: V. O. Kharchenko, D. O. Kharchenko, X. Wu, B. Wen, L. Wu, and W. Zhang, An Atomic Scale Study of Structural and Electronic Properties for $\alpha$-Zirconium with Single Vacancies and Vacancy Clusters, Metallofiz. Noveishie Tekhnol., 38, No. 9: 1195—1212 (2016)

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