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建立了位错塞集引发的裂纹原子集团模型,采用递归法计算了钛的电子结构参量,并研究了氧、氯、钯等元素对钛电子结构的影响.发现氧能降低费米能级附近的态密度,使钛的物理化学活性降低.氧降低钛的原子结合能,与钛原子之间有较大的亲和力,易与钛反应形成氧化膜.Cl在钛中的稳定性及与钛的亲和力均不及氧,很难取代钛表层中的氧,使得钛的氧化膜非常稳定,不会出现过钝化现象.Pd在钛中裂纹处的环境敏感镶嵌能较低,易扩散到裂纹处,且Pd元素使H在裂纹处的环境敏感镶嵌能明显升高,有效减小H向裂纹处的扩散,提高钛的应力腐蚀抵抗力.
The crack atomic group model induced by dislocations plugs was established, and the electronic structure parameters of titanium were calculated by recursion method. The effects of oxygen, chlorine and palladium on the electronic structure of titanium were also studied. Of the density of state, so that the physical and chemical activity of titanium decreased oxygen to reduce the atomic bond energy of titanium, and titanium atoms have a greater affinity between easily react with titanium to form an oxide film .Cl in titanium stability and with titanium Affinity are not as good as oxygen, it is difficult to replace the oxygen in the titanium surface, making the titanium oxide film is very stable, there will be no passivation phenomenon .Pd titanium in the crack at the environment-sensitive low, easy to spread to the cracks, And Pd element makes H in the crack at the environment-sensitive mosaic can be significantly increased, effectively reducing the diffusion of hydrogen at the crack Department to improve the resistance to stress corrosion of titanium.