Ab-initio Calculations of Structural, Electronic and Energetic Properties for Pure α-Zr Crystal with Single Vacancy

被引：0

作者：

Wen B. ^{[1
]}

Pan R. ^{[1
,2
]}

Wu L. ^{[1
]}

Zhang W. ^{[1
]}

Wu X. ^{[1
]}

He W. ^{[1
]}

Kharchenko-Vasyl O. ^{[3
]}

Kharchenko-Dmitrii O. ^{[3
]}

机构：

[1] The First Sub-Institute, Nuclear Power Institute of China, Chengdu

[2] College of Materials Science and Engineering, Chongqing University, Chongqing

[3] Institute of Applied Physics, National Academy of Science of Ukraine, Sumy

来源：

Wu, Lu (96727898@qq.com) | 2017年 / Atomic Energy Press卷 / 38期

关键词：

Ab initio calculations; Electronic properties; Energetic properties; Isolated vacancy; Pure; α-Zr; Structural properties;

D O I：

10.13832/j.jnpe.2017.S1.0121

中图分类号：

学科分类号：

摘要：

Ab initio calculations of structural, electronic and energetic properties for pure α-Zr with different concentrations of isolated vacancy were made by using software packages Wien2k. The lattice constant change in the pure α-Zr with different concentrations of isolated vacancy was obtained, and its electronic density, density of states, and band structure were calculated. The results show that an increase in the concentration of the isolated vacancies in the pure α-Zr leads to the decreasing of the values of the lattice constants. The electronic density of an atom which has a vacancy as a first-nearest neighbor becomes stretched in the direction of neighboring atoms, whereas the electronic density of those atoms, which have zirconium atoms, as first-nearest neighbor, remains symmetric. With the decreasing of the concentration of the isolated vacancy inside the unit cell, the height of main peaks of total density of states increases, and the band structures become more complicated. © 2017, Editorial Board of Journal of Nuclear Power Engineering. All right reserved.

引用

页码：121 / 124

页数：3

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