第一原理研究Ti合金中3d合金元素的β稳定效应  

β-Stabilizing Effects of 3d Metals in Ti: First Principles Investigation

作　　者：牛建钢[1,2] 肖伟[3] 郝伟[1] 赫丙玲[1] 

机构地区：[1]北京科技大学,北京100083 [2]河北大学,河北保定071000 [3]有色金属研究总院,北京100088

出　　处：《稀有金属材料与工程》2016年第1期137-140,共4页Rare Metal Materials and Engineering

基　　金：国家自然科学基金(51061130558,51371094);科技部ITER专项课题(2011GB108002)

摘　　要：使用第一原理计算方法研究了Ti合金中3d合金元素的β稳定效应。其中,特别关注VIIA族和VIII族金属Mn,Fe,Co和Ni。计算结果表明,虽然Cr,Mn,Fe,Co和Ni的Pauling价电子相同,但是Mn,Fe和Co的β稳定效应强于Cr和Ni。发现电子因素是这些金属元素产生不同强度的β稳定效应的主要原因,而原子尺寸因素的作用很小。基于计算结果,建议在在设计β-Ti合金的场合,将Mn,Fe和Co的价电子取为6.5,6.6和6.4,以取代常用的Pauling价电子。The β-stabilizing effects of the 3d transition metals in Ti were investigated by the first principles method. In particular, the β-stabilizing effects of the group VIIA and group VIII metals Mn, Fe, Co and Ni in Ti were explored. The calculated results show that Mn, Fe and Co have stronger β-stabilizing effects than Cr and Ni in Ti, though all have the same Pauling valences. This result can be understood by the chemical bonding analysis. The electron factor dominates in the different β-stabilizing effects of metals while the atom-size factor is proven to account for little. Based on the calculated results, the valences of Mn, Fe and Co are suggested to be 6.5, 6.6 and 6.4 in the design of β-type Ti alloy, instead of the frequently-used Pauling valence.

关 键 词：TI合金 β稳定效应 第一原理 

分 类 号：TG146.23[一般工业技术—材料科学与工程]