Ab-initio calculations for structural properties of Zr-Nb alloys

被引：18
|
作者：
Kharchenko, V. O. [1 ,2 ]
Kharchenko, D. O. [1 ]
机构：
[1] Natl Acad Sci Ukraine, Inst Appl Phys, UA-40030 Sumy, Ukraine
[2] Univ Augsburg, Inst Phys, D-86135 Augsburg, Germany
来源：
CONDENSED MATTER PHYSICS | 2013年 / 16卷 / 01期
关键词：
ab-initio calculations; HCP and BCC structures; zirconium-niobium alloys; METASTABLE PHASES; LATTICE-PARAMETERS; GAMMA-HYDRIDE; OMEGA-PHASE; ZR-2.5NB; PRECIPITATION; SYSTEMATICS; DIFFUSION; ZIRCONIUM; CORROSION;
D O I：
10.5488/CMP.16.13801
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Ab-initio calculations for the structural properties of Zr-Nb alloys at different values of the niobium concentration are done at zero temperature. Different cases for Zr-Nb alloys with unit cells having BCC and HCP structures are considered. Optimal values of the lattice constants are obtained. Critical value for the niobium concentration corresponding to the structural transformation HCP -> BCC at zero temperature is determined. Electronic densities of states for two different structures with niobium concentrations 12.5% and 25% having HCP and BCC structures, accordingly, are studied.
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页数：8
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