Structure of the B2 phase in the Ti-25Al-25Zr alloy: a density functional study

被引：4
|
作者：
Modak, P. [1 ]
Ramaniah, Lavanya M. [1 ]
Singh, Ashok Kumar [2 ]
机构：
[1] Bhabha Atom Res Ctr, High Pressure & Synchrotron Radiat Phys Div, Bombay 400085, Maharashtra, India
[2] Def Met Res Lab, Hyderabad 500058, Andhra Pradesh, India
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 2010年 / 22卷 / 34期
关键词：
SITE PREFERENCE; TI; NB; EQUILIBRIA; OCCUPANCY; STABILITY; ELEMENTS; ENERGY;
D O I：
10.1088/0953-8984/22/34/345502
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We report a first-principles density functional theory study of the B2 phase structure in the Ti-25Al-25Zr alloy. Several structural models with different site occupancies have been investigated. In the ideal B2 phase, the Zr atom is found to preferentially occupy the Ti site. However, if the atoms are allowed to relax, Zr occupies both Ti and Al sites, leading to local positional disorder in the structure due to the large size differences of the constituent elements. Further, this alloy is predicted to have better room temperature ductility, enhancing its utility in several technological applications.
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页数：7
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