The calculation of the temperature dependent diffusion coefficient: The first principles approach

PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019 Pub Date : 2019-11-19 DOI:10.1063/1.5132060

S. Kulkova, A. Bakulin, S. Kulkov

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Abstract

The oxygen diffusion in the intermetallic Ti-Al alloys is investigated using the projector augmented-wave method and the Climbing Image Nudged Elastic Band method. The oxygen absorption energies in different high symmetrical site are estimated. It is shown that the oxygen prefers to be mainly absorbed in the octahedral Ti-rich sites. However, the appearance of Al atoms near the O absorption sites results in a significant decrease of the oxygen binding energy in the alloy matrix. The energy barriers along oxygen diffusion paths between considered octahedral and tetrahedral interstices are calculated in Ti3Al, TiAl and TiAl3 that allows us to determine the preferred ones for different directions in the crystal lattice. The barriers restricting diffusion of oxygen in the Ti-Al alloys are established. The diffusion coefficient is calculated using values of the migration barriers and absorption energies in Ti-Al alloy with increase of aluminium content. The influence of some d-impurities on O diffusion coefficients in Ti3Al alloy is discussed.The oxygen diffusion in the intermetallic Ti-Al alloys is investigated using the projector augmented-wave method and the Climbing Image Nudged Elastic Band method. The oxygen absorption energies in different high symmetrical site are estimated. It is shown that the oxygen prefers to be mainly absorbed in the octahedral Ti-rich sites. However, the appearance of Al atoms near the O absorption sites results in a significant decrease of the oxygen binding energy in the alloy matrix. The energy barriers along oxygen diffusion paths between considered octahedral and tetrahedral interstices are calculated in Ti3Al, TiAl and TiAl3 that allows us to determine the preferred ones for different directions in the crystal lattice. The barriers restricting diffusion of oxygen in the Ti-Al alloys are established. The diffusion coefficient is calculated using values of the migration barriers and absorption energies in Ti-Al alloy with increase of aluminium content. The influence of some d-impurities on O diffusion coeffic...

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温度相关扩散系数的计算:第一性原理法

采用投影增强波法和爬升图像轻推弹性带法研究了氧在金属间Ti-Al合金中的扩散。估计了不同高对称部位的氧吸收能。结果表明，氧倾向于主要在八面体富钛位点被吸收。然而，Al原子在O吸收位点附近的出现导致合金基体中氧结合能的显著降低。在Ti3Al, TiAl和TiAl3中计算了八面体和四面体间隙之间沿氧扩散路径的能量势垒，使我们能够确定晶格中不同方向的首选能量势垒。建立了限制氧在Ti-Al合金中扩散的障碍。利用Ti-Al合金中随铝含量增加的迁移垒和吸收能值计算扩散系数。讨论了某些d杂质对Ti3Al合金中O扩散系数的影响。采用投影增强波法和爬升图像轻推弹性带法研究了氧在金属间Ti-Al合金中的扩散。估计了不同高对称部位的氧吸收能。结果表明，氧倾向于主要在八面体富钛位点被吸收。然而，Al原子在O吸收位点附近的出现导致合金基体中氧结合能的显著降低。在Ti3Al, TiAl和TiAl3中计算了八面体和四面体间隙之间沿氧扩散路径的能量势垒，使我们能够确定晶格中不同方向的首选能量势垒。建立了限制氧在Ti-Al合金中扩散的障碍。利用Ti-Al合金中随铝含量增加的迁移垒和吸收能值计算扩散系数。研究了d杂质对O扩散系数的影响。

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PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019

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