TITLE:
Study of the Physical and Mechanical Properties of Titanium in Volume by the MEAM Method
AUTHORS:
Yahnn J. Mighensle Mimboui, Alain S. Dzabana Honguelet, Timothée Nsongo
KEYWORDS:
MEAM Potential, LAMMPS Code, Molecular Dynamics, Elastic Constants, Modules, Ovito
JOURNAL NAME:
Modeling and Numerical Simulation of Material Science,
Vol.14 No.1,
December
8,
2023
ABSTRACT: 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.