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

L.Ovsiannikova*,
 
N.Rozhenko
 

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Kyiv
avilon57@ukr.net
Usp. materialozn. 2021, 3:55-65
https://doi.org/10.15407/materials2021.03.055

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- та 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 calculation


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ALUMINIDE TITANIUM, ALLOYING, COMPUTER MATERIALS SCIENCE, ELASTIC MODULI

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