【摘要】 采用电荷自洽离散变分Xα方法,对NiTi合金表面生成TiO2氧化层时镍的释放行为进行了理论计算。选取TiO2的主要晶态金红石构型,通过构造合理的团簇模型,计算镍离子在金红石(110)和(100)表面扩散的可能性及其强度大小。对键级、电荷分布,以及态密度的计算结果进行分析显示,当NiTi合金表面形成金红石型TiO2表面膜时,由于镍原子与氧原子之间发生有效的共价成键作用,会抑制表面镍离子的溶出,即从理论上验证了在NiTi合金表面制备金红石型TiO2氧化膜将有利于提高其生物相容性。更多还原

【Abstract】 The theoretical calculation for the nickel release in rutile oxide layer on NiTi surface was carried out by SCC-DV-Xαmethod. The cluster models of rutile were selected and nickel release was researched on rutile (110) and (110) surface, respectively. The results of bone order, charge distributing, energy level and partial density of state showed that the nickel release was prohibited by the formation of rutile oxide layer on NiTi alloy surface. Rutile oxide layer on NiTi shape memory alloy surface may prohibit the nickel release and would be preferable for increasing the biocompatibilities of NiTi alloy.更多还原