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Vacancy formation energy on TiAl alloy in B2 structure at 40, 50 and 60% Al percentages by MEAM method

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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 Research Group on Physical and Chemical Properties of Materials, Congo Brazzaville and Geological and Mining Research Center, Congo Brazzaville

Res. J. Material Sci., Volume 11, Issue (2), Pages 13-22, August,16 (2023)

Abstract

In this work, we studied the vacancy formation energy of TiAl alloy of structure B2 of size 10X10X10 for aluminum percentages of 40,50 and 60% under the influence of temperature of 1300, 1400 and 1500°K using the Modified Embedded Atom Method MEAM under the LAMMPS version 2020 calculation code. This study allowed us to understand the behavior of the TiAl alloy under different percentages in terms of total energy, vacancy formation energy, crystal parameter, occupancy rate as well as order parameter. For each of these physical quantities, we have shown that the total energy decreases with temperature, this is also verified for the percentage, the lowest energy is obtained for the structure Ti-60% Al at 1300°K of order-8678.4149meV. For the formation energy, a random behavior is presented to us, caused by the gap, the temperature or the concentration do not predict this behavior, however the structure of Ti-50% Al is well susceptible to form at different temperatures presenting positive formation energies fortemperatures1300, 1400 and 1500°K. The observation on the evolution of the crystalline parameter presents a particular behavior for the alloy Ti-60%Al whose appearance is opposite to that obtained for Ti-40% Al and Ti-50% Al, this reversal occurs around 1350°K, we have assigned this phenomenon to the filling rate. At different temperatures, the occupancy rate remains constant, however the gap does not predict the evolution of the occupancy rate which deviates from the limit value for percentages of 50 and 60%, the largest deviation is obtained for60%Alwhose value is 1.85%. Finally, the order parameter remains positive for the Ti-50% Al structure whatever the study temperature

References

  1. Kothari, K., Radhakrishnan, R., & Wereley, N. M. (2012)., Advances in gamma titanium aluminides and their manufacturing techniques., Progress in Aerospace Sciences, 55, 1-16.
  2. Shong, D. S., & Kim, Y. W. (1989)., Discontinuous coarsening of high perfection lamellae in titanium aluminides., Scripta metallurgica, 23(2), 257-261.
  3. Antoine PARIS (2015)., Study of Phase Transformations in TiAl Alloys with low Silicon Alloying., Materials. UNIVERSITÉ DE LORRAINE. French. tel-01394655
  4. Amélio, S. (2005)., Microstructural evolution of a TiAl alloy under dynamic compression and isothermal heat treatment., Doctoral dissertation, Institut National Polytechnique de Lorraine.
  5. Timothée NSONGO (2001)., Computer simulation of order-disorder transformation for TiAl binary system., Ph.D Dissertation, University of Science and Technology Beijing.
  6. Mohamed BENHAMIDA (2014)., Structural, elastic and electronic properties of transition metal nitride alloys., Ph. D. Thesis. University of Setif1-Stif.
  7. Pascuet, M. I., & Fernández, J. R. (2015)., Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy., Journal of Nuclear Materials, 467, 229-239.
  8. Pascuet, M. I., & Fernández, J. R. (2015)., Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy., Journal of Nuclear Materials, 467, 229-239.
  9. Kim, Y. M., Lee, B. J., & Baskes, M. I. (2006)., Modified embedded-atom method interatomic potentials for Ti and Zr., Physical Review B, 74(1), 014101.
  10. Mendelev, M. I., & Mishin, Y. (2009)., Molecular dynamics study of self-diffusion in bcc Fe., Physical review B, 80(14), 144111.
  11. Mendelev, M. I., & Bokstein, B. S. (2010)., Molecular dynamics study of self-diffusion in Zr., Philosophical Magazine, 90(5), 637-654.
  12. Moore, A. P. (2013)., Computational Properties of Uranium-Zirconium., Doctoral dissertation, Georgia Institute of Technology.
  13. Mendelev, M. I., & Bokstein, B. S. (2010)., Molecular dynamics study of self-diffusion in Zr., Philosophical Magazine, 90(5), 637-654.