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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 first principle calculations were used to study the β-stabilizing effect of 3d alloying elements in Ti alloys. Of these, particular attention is paid to Group VIIA and Group VIII metals Mn, Fe, Co and Ni. The calculated results show that although the Pauling valences of Cr, Mn, Fe, Co and Ni are the same, the β-stabilizing effect of Mn, Fe and Co is stronger than that of Cr and Ni. It is found that the electronic factor is the main reason for the β-stabilizing effect of different intensity of these metal elements, while the effect of the atomic size factor is small. Based on the calculation results, it is suggested that the valence electrons of Mn, Fe and Co be 6.5, 6.6 and 6.4 in the case of designing the β-Ti alloy in place of the commonly used Pauling valence electron.