Author(s)

Yahnn J. Mighensle Mimboui^1,2,3*, Alain S. Dzabana Honguelet^1,2,3, Timothée Nsongo^1,2,4

¹Faculty of Science and Technology, Marien Ngouabi University, Brazzaville, Congo.
²Research Group on Physical and Chemical Properties of Materials, Brazzaville, Congo.
³Association Alpha Sciences Beta Technologies, Brazzaville, Congo.
⁴Geological and Mining Research Centre, Brazzaville, Congo.

In this work we present the results of our study on the physical and mechanical properties of titanium in volume. The work consisted in determining its physical and mechanical properties under different crystallographic structures (HCP, FCC, BCC and SC) using the Modified Embedded Atom Method (MEAM) and the MEAM potential of titanium. We used the LAMMPS calculation code, based on classical molecular dynamics, to determine the most stable structure of titanium, which is the hexagonal compact structure (HCP) with crystal parameters a = 2.952 Å and c = 4.821 Å and a cohesion energy of -4.87 eV. This structure is seconded by the cubic centred structure (BCC) with a lattice parameter a = 3.274 Å and a cohesive energy of -4.84 eV. It was shown that titanium can crystallise into a third structure which is the face-centred cubic (FCC) structure with a lattice parameter a = 4.143 Å and a cohesive energy of -4.82 eV. The results obtained in this study were compared with the theoretical results and showed considerable agreement.

MEAM Potential, LAMMPS Code, Molecular Dynamics, Elastic Constants, Modules, Ovito

Mimboui, Y. , Honguelet, A. and Nsongo, T. (2024) Study of the Physical and Mechanical Properties of Titanium in Volume by the MEAM Method. Modeling and Numerical Simulation of Material Science, 14, 58-68. doi: 10.4236/mnsms.2024.141003.