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

• Published in: Металлофизика и новейшие технологии
• Date: 2016
• Main Authors: Kharchenko, V.O., Kharchenko, D.O., Wu, X., Wen, B., Wu, L., Zhang, W.
• Format: Article
• Language: English
• Published: Інститут металофізики ім. Г.В. Курдюмова НАН України 2016
• Subjects: Дефекты кристаллической решётки
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/112606
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: An Atomic Scale Study of Structural and Electronic Properties for α-Zirconium with Single Vacancies and Vacancy Clusters / V. O. Kharchenko, D. O. Kharchenko, X. Wu, B. Wen, L. Wu, and W. Zhang // Металлофизика и новейшие технологии. — 2016. — Т. 38, № 9. — С. 1195-1212. — Бібліогр.: 39 назв. — англ.

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...