The estimation of energy and elastic properties of TiAlNb materials based on results of first principles calculations-Reference-Cited by-同舟云学术

The estimation of energy and elastic properties of TiAlNb materials based on results of first principles calculations

Published:2021-12-01 Issue:3 Volume:2021 Page:55-65
ISSN:2709-510X
Container-title:Uspihi materialoznavstva
language:
Short-container-title:Usp. materiаlozn.

Author:

Ovsiannikova L., ,Rozhenko N.,

Abstract

The results of research of isolated TiAlNb clusters are presented. The models of isolated clusters of 27, 59, 65 atoms in size which is fragments of the bcc structure have been constructed. The models stoichiometry imitate α-, γ-, α+γ- and β-phase TiAlNb alloys. The structural, cohesive and electronic properties of these clusters have been investigated within the framework of electronic density functional theory with PBE0 functional with a set of MINI basis functions with application of Gaussian'03 and GAMESS software packages. It was found that upon transition of the cluster structure from the α- to the β-phase, the cohesion energy increases and the crystal lattice period decreases. This corresponds to an increase in the values of the structure strength and density. For the calculation of the bulk modulus were utilized value of changes in energy and volume of cluster, got in research. The bulk modulus of the isolated β-phase TiAlNb cluster is predicted. This bulk modulus near to 142.4 GPa. The result was extended to volumetric structures. The investigation showed that bulk modulus of Ti2AlNb materials near to 163.6 GPa. Comparison of calculation results with experimental values of elastic moduli of materials with similar structure and composition is carried out. The comparison revealed the agreement between the calculated values and the results of experiments. A method is proposed for evaluating the elastic properties of TiAlNb alloys based on the results of first principles calculations. Keywords: cluster, aluminide titanium, bulk modulus, computer material science.

Publisher

National Academy of Sciences of Ukraine (Co. LTD Ukrinformnauka) (Publications)

Reference26 articles.

1. 1. Penner, J. E., Lister, D. H., Griggs, D. J., Dokken, D. J., & McFarland, M. (Eds.). (1999). Intergovernmental Panel on Climate Change (IPCC) special report on aviation and the global atmosphere. Intergovernmental Panel on Climate Change. Cambridge University Press. 393 p.

2. 2. Mayer, S., Erdely, P., Fischer, F. D., Holec, D., Kastenhuber, M., Klein, T., & Clemens, H. (2017). Intermetallic β-solidifying γ-TiAl based alloys. From fundamental research to application. Adv. Eng. Mat., Vol. 19(4), pp. 1600735-1600739.

3. Effect of heat-treatments and hot-isostatic pressing on phase transformation and microstructure in a β/B2 containing γ-TiAl based alloy;Zhang;Scr Mater Vol 42(11),2000

4. 4. Bondar, A. A., Vitusevych, V. T., Khekht, U., Remez, M. V., Voblikov, V. M., Tsyhanenko, N. I., Yevych, Ya. I., Podrezov, Yu. M., Velykanova, T. Ya. (2011). Struktura ta vlastyvosti tytan-aliuminidnykh splaviv, lehovanykh niobiiem i tantalom [Structure and properties of titanium aluminides, alloyed by niobium and tantalum]. Poroshkova metalurhiia, No 7-8, pp. 25-46 [in Ukrainian].

5. 5. Remez, M. V., Podrezov, Yu. M., Bondar, A. A., Vitusevych, V. T., Khekht, U., Voblikov, V. M., Tsyhanenko N. I. Yevych, Ya. I., Velykanova, T. Ya. (2016). Struktura ta vlastyvosti splaviv na osnovi TiAl, lehovanykh niobiiem ta khromom. [Structure and properties of alloys based on TiAl, alloyed by niobium and chromium]. Poroshkovaia metallurhyia, No. 1/2. pp. 119-140 [in Ukrainian].

Cited by 1 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Estimation of the Lattice Parameter and Lattice Distortion Based on the Results of <i>Ab Initio</i> Study of Structural Fragments of TiVZrNbMo, TiVZrNbHf, and TiVZrNbTa Multicomponent Alloys;Defect and Diffusion Forum;2024-02-06