Energetics of binary Zr-Nb, Zr-Sn and Nb-Sn alloys and solute-vacancy binding: DFT calculations

被引：8

作者：

Wu, Lu ^{[1
]}

Kharchenko, Vasyl O. ^{[2
]}

Kharchenko, Dmitrii O. ^{[1
]}

Pan, Rongjian ^{[2
]}

机构：

[1] Nucl Power Inst China, Inst 1, 328,1st Sect,Changshundadao Rd, Chengdu, Peoples R China

[2] Natl Acad Sci Ukraine, Inst Appl Phys, 58 Petropavlovskaya St, UA-40000 Sumy, Ukraine

来源：

MATERIALS TODAY COMMUNICATIONS | 2021年 / 26卷

关键词：

Ab initio calculations; Lattice constants; Mixing energy; Binding energy; Phases stability;

D O I：

10.1016/j.mtcomm.2020.101765

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural and energetic properties of Zr-Sn, Zr-Nb and Nb-Sn binary alloys with different concentration of elements and symmetry of the crystal lattice are studied by using density functional theory. The possibility of different alloying additions to dissolve/segregate in a host matrix is analyzed. The stability of different phases of Zr-Sn, Zr-Nb and Nb-Sn binary alloys with various concentration of alloying elements is discussed. The binding vacancy-impurity energy is calculated. The ability of different impurities to trap single vacancy different alloys is discussed in detail.

引用

页数：5

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