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First-principles calculations of structural, elastic and electronic properties of second phases and solid solutions in Ti–Al–V alloys
Physica B: Condensed Matter ( IF 2.8 ) Pub Date : 2020-05-03 , DOI: 10.1016/j.physb.2020.412241
Yangjie Wan , Ying Zeng , Xiaoying Qian , Qiurong Yang , Kexin Sun , Yingbo Zhang , Xin Shang , Gaofeng Quan , Bin Jiang

The mechanical and electronic characters of the second phases and solid solutions in Ti-xAl-yV (x = 5.0–7.0 wt %; y = 3.5–6.0 wt %) alloys were investigated in detail via first-principles calculations based on density functional theory (DFT). Firstly, the contents of α(AlTi3) and β(Ti–V) phase in goal alloys were calculated. Furthermore, their structural and elastic properties were calculated. Besides, the supercell models of the four solid solutions (Ti32Al4V2, Ti31Al5V2, Ti35Al5V2, and Ti30Al4V2) were established based on the content of β phase in the selected alloys, and then their corresponding structural, elastic and electronic properties were calculated. The computational results for the solid solutions showed that Ti30Al4V2 might present the strongest resist deformation capacity and Ti31Al5V2 might own the largest stiffness. These four solid solutions are all ductile and the directional covalent bonding leads to better stability of Ti35Al5V2 and Ti30Al4V2.



中文翻译:

Ti-Al-V合金中第二相和固溶体的结构,弹性和电子性质的第一性原理计算

 通过基于密度的第一性原理计算,详细研究了Ti- x Al- y V(x  = 5.0–7.0 wt%; y = 3.5–6.0 wt%)合金中第二相和固溶体的力学和电子特性功能理论(DFT)。首先,计算了目标合金中α(AlTi 3)和β(Ti–V)相的含量。此外,计算了它们的结构和弹性性能。此外,四种固溶体(Ti 32 Al 4 V 2,Ti 31 Al 5 V 2,Ti 35 Al 5 V 2根据所选合金中的β相含量建立Ti 30 Al 4 V 2),然后计算其相应的结构,弹性和电子性能。固溶体的计算结果表明,Ti 30 Al 4 V 2可能具有最强的抗蚀剂变形能力,而Ti 31 Al 5 V 2可能具有最大的刚度。这四种固溶体都是延性的,并且定向共价键键合可以使Ti 35 Al 5 V 2和Ti 30 Al 4的稳定性更好。V 2

更新日期:2020-05-03
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