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Study of the physical and mechanical properties in volume of TiAl by the MEAM method (B1, B2 and L10)

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Author Affiliations

  • 1Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville and Research Group on Physical and Chemical Properties of Materials, Congo Brazzaville and Association Alpha Sciences Beta Technologies, Congo Brazzaville
  • 2Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville and Research Group on Physical and Chemical Properties of Materials, Congo Brazzaville and Association Alpha Sciences Beta Technologies, Congo Brazzaville
  • 3Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville and Geological and Mining Research Center, Congo Brazzaville

Res. J. Engineering Sci., Volume 12, Issue (3), Pages 6-14, September,26 (2023)

Abstract

In this work, we present the results of our study on the physical and mechanical properties in volume of the Ti-Al binary alloy system. This work consisted in determining the physical and mechanical properties of different crystallographic structures (L10, B1 and B2) of the Ti-Al alloy using the Modified Embedded Atom Method (MEAM) as well as the MEAM potentials of titanium, aluminum and Ti-Al interaction. We used the LAMMPS calculation code, based on classical molecular dynamics, to determine the most stable structure of TiAl which remains the L10 structure with crystal parameters a=4.02Å and c=4.10Å followed by the B2 structure with parameter a=3.23Å. We also found that the B2 structure has more possibility of transiting to other structures. We have shown that the mechanical behavior of some structures are preferable to others such as L10 and B1 resist compression best while B2 resists stretching, The results (some) obtained, during this study, were calculated by other methods (DFT) compared with the theoretical results and show a considerable agreement.q

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