第一原理研究Ti合金中3d合金元素的beta稳定效应

The beta-stabilizing effects of 3d metals in Ti: first principles investigation

摘要:

本文使用了第一原理计算方法研究了Ti合金中3d合金元素的beta稳定效应。其中，我们特别关注了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beta稳定效应强于Cr和Ni。我们发现电子因素是这些金属元素产生不同强度的beta稳定效应的主要原因，而原子尺寸因素起的作用很小。基于计算结果，我们建议在在设计beta-Ti合金的场合，应将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。

Abstract:

The beta-stabilizing effects of the 3d transition metals in Ti were investigated by the first principles method. Especially, the beta-stabilizing effects of the group VIIB and group VIII metals Mn, Fe, Co and Ni in Ti were explored. The calculated results showed that Mn, Fe and Co have stronger beta-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, when the atom-size factor is proven to account little. Based on the calculated results, the valences of Mn, Fe and Co were suggested to be 6.5, 6.6 and 6.4 in the design of beta-type Ti alloy, instead of the frequently-used Pauling valence.