Manuscript Title:

EFFECT OF TEMPERATURE (1300, 1350, 1400, 1450 AND 1500 K) ON THE CRYSTALLINE PARAMETER AND ON THE ENERGY OF FORMATION OF VACANT SITES IN Ti-xAl (x=50, 55, 60%)

Author:

ALAIN SECOND DZABANA HONGUELET, DIMITRI HERMANN N’GOYA DHA TABATSIA, RONOLVIE BITHO ONDONGO, EARVIN LOUMBANDZILA, and TIMOTHEE NSONGO

DOI Number:

DOI:10.5281/zenodo.10649710

Published : 2024-02-10

About the author(s)

1. ALAIN SECOND DZABANA HONGUELET - Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville. Research Group on the Physical and Chemical Properties of Materials, Congo Brazzaville. Association Alpha Sciences Beta Technologies, Congo Brazzaville.
2. DIMITRI HERMANN N’GOYA DHA TABATSIA - Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville. Research Group on the Physical and Chemical Properties of Materials, Congo Brazzaville.
3. RONOLVIE BITHO ONDONGO - Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville. Research Group on the Physical and Chemical Properties of Materials, Congo Brazzaville.
4. EARVIN LOUMBANDZILA - Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville. Research Group on the Physical and Chemical Properties of Materials, Congo Brazzaville. Association Alpha Sciences Beta Technologies, Congo Brazzaville.
5. TIMOTHEE NSONGO - Faculty of Science and Technology, Marien Ngouabi University, Congo Brazzaville. Research Group on the Physical and Chemical Properties of Materials, Congo Brazzaville. Center for Geological and Mining Research, Congo Brazzaville.

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Abstract

In this work, we have studied the vacancy formation energy of Ti-Al alloy of structure B2 with size 10*10*10 for aluminum percentages of 50, 55 and 60% under the influence of temperature at 1300, 1350, 1400, 1450 and 1500K using the Modified Emmbedded Atom Method (MEAM) under the LAMMPS version 2020 calculation code. This study has enabled us to understand the behavior of the Ti-Al alloy under different percentages in terms of total energy, vacancy formation energy and crystalline parameter. For each of these physical quantities, we have shown that the total energy decreases with temperature; this is also verified for the percentage, with the lowest energy obtained for the Ti-60% Al structure at 1300K of the order of -8678.4149mjmm2 . The Ti-50%Al alloy has positive energies of formation, so this structure forms whatever the chosen operating temperature, which is not the case for Ti-55%Al. At 1350 K, we observed an inversion in the mesh parameter behavior of the Ti-60%Al alloy, which we attributed to the phase change around 1350K. At 1400K, we observed a reversal in the behavior of total energy.


Keywords

LAMMPS, Formation Energy, Titanium Alloy, MEAM, Vacant Sites, Molecular Dynamics