采用第一原理赝势平面波方法计算了D019结构的α2-Ti-25Al-xNb(x=0-12,原子分数,%)晶体的弹性模量(B,G和E)和抗拉强度(σb),并利用Cauchy压力(C12-C44)与G/B比值表征和评判了不同浓度Nb合金化时α2-Ti-25Al-xNb合金的韧脆化倾向.结果表明:在x=2-12时,α2-Ti-25Al-xNb晶体的抗拉强度(σb)与α2相合金的弹性模量(B,E和G)随x增加而增大;在x=0-6时,α2-Ti-25Al-xNb合金脆性有一定改善,且x值越大韧化效果越好;但在x=7-9时,相对于α2-Ti3Al,合金脆性不但没有得到弱化,反而随z增加而加剧;随后,当x进一步增大时,合金脆性又随x增加再次得到改善,至x=12时,α2-Ti-25Al-xNb合金的韧化效果最好.通过电子态密度(DOS)和投影电子态密度(PDOS)等电子结构的分析,初步解释了Nb的这种强化与韧化作用.
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