Ti-Nb合金原子结构与弹性性能的第一性原理计算
First-principles calculations atomic structure and elastic properties of Ti-Nb alloys
摘要：
采用模型结构第一性原理计算方法研究了钛基β合金的弹性性能。发现Ti-Nb二元β合金的杨氏模量具有浓度依赖性。结果表明，在15-18%浓度下可见的特性可能与不同的Nb原子分布有关。并将计算结果与实测结果进行了比较。计算了Ti-29.7%Zr-18.5%Nb和Ti-51.8%Zr-18.5%Nb三种β合金中Nb原子位置不同的有序结构集合的杨氏模量。这些计算的结果使我们能够建议具有低杨氏模量值的单相三元β相合金的浓度区域。
英文摘要：
Elastic properties of Ti based β-alloy were studied by the method of the model structure first principle calculations. Concentrational dependence of Young modulus for the binary β-alloy Ti-Nb was discovered. It is shown that peculiarities visible at 15-18% concentrations can be related to the different Nb atoms distribution. Detailed comparison of the calculation results with the measurement results was done. Young modulus for the set of the ordered structures with different Nb atoms location, which simulate triple β-alloys Ti-29.7%Zr-18.5%Nb and Ti-51.8%Zr-18.5%Nb have been calculated. The results of these calculations allowed us to suggest the concentration region for single-phase ternary β-phase alloys possessing low values of Young's modulus.
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