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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >The role of Sn doping in the β-type Ti-25 at%Nb alloys: Experiment and ab initio calculations
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The role of Sn doping in the β-type Ti-25 at%Nb alloys: Experiment and ab initio calculations

机译：Sn掺杂在β型Ti-25 at％Nb合金中的作用：实验和从头算

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摘要

β-Ti-25 at%Nb-xSn alloys with several Sn substitutions (x < 12.5 at%) were studied by ab initio calculations and compared with the Ti-25.05 at%Nb-2.04 at%Sn rods synthesized by copper mold suction casting, annealed and water quenched. Ab initio and XRD data agree that upon Sn substitution the unit cell volume increases almost linearly. It came out that in the case of Ti-25.05 at%Nb-2.08 at%Sn, the dopant's s-electrons introduce low energy states (around -8 eV) with anti-bonding characteristics with the first and second neighbouring atoms, in line with the experimental findings suggesting lowering of Young modulus. At high Sn contents, first or second neighbourhood may include Sn-Sn pairs that exhibit strong direction bonds at even lower energy states, thus resulting in increase of the Young modulus. These findings, in conjunction with the calculated electronic density of states suggest that the β-phase is stable at low Sn substitutions (<6.25 at%), while higher Sn concentration (x> 12.5 at%) induce instability. These results could be of use in the design of ternary low rigidity biocompatible TiNbSn alloys.
机译：通过从头算计算研究了具有多个Sn替代（x <12.5 at％）的β-Ti-25at％Nb-xSn合金，并将其与通过铜模吸铸法合成的Ti-25.05 at％Nb-2.04 at％Sn棒进行了比较，退火和水淬火。从头算和XRD数据表明，锡取代后，晶胞体积几乎呈线性增加。结果表明，在Ti-25.05 at％Nb-2.08 at％Sn的情况下，掺杂剂的s电子引入了低能态（约-8 eV），并与第一和第二相邻原子具有反键特性实验结果表明杨氏模量降低。在高Sn含量下，第一或第二邻域可能包括Sn-Sn对，它们在更低的能量状态下仍显示出强的方向键，从而导致杨氏模量增加。这些发现以及所计算的态电子密度表明，β相在低Sn取代度（<6.25 at％）下是稳定的，而较高的Sn浓度（x> 12.5 at％）则引起不稳定性。这些结果可用于三元低刚度生物相容性TiNbSn合金的设计。

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