Molecular Dynamics, Physical Properties, Diffusion Coefficients and Activation Energy of the Lithium Oxide (Li-O) and Sodium Oxide (Na-O) Electrolyte (Cathode)

This work is a simulation model with the LAMMPS calculation code of an electrode based on alkali metal oxides (lithium, sodium and potassium) using the Lennard Jones potential. For a multiplicity of 8*8*8, we studied a gap-free model using molecular dynamics. Physical quantities such as volume and pressure of the Na-O and Li-O systems exhibit similar behaviors around the thermodynamic ensembles NPT and NVE. However, for the Na2O system, at a minimum temperature value, we observe a range of total energy values;in contrast, for the Li2O system, a minimum energy corresponds to a range of temperatures. Finally, for physicochemical properties, we studied the diffusion coefficient and activation energy of lithium and potassium oxides around their melting temperatures. The order of magnitude of the diffusion coefficients is given by the relation Dli-O >DNa-O for the multiplicity 8*8*8, while for the activation energy, the order is well reversed EaNa-O > EaLi-O.

Study of the Physical and Mechanical Properties of Titanium in Volume by the MEAM Method

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.

Study of the Effect of Operating Temperatures (1320 K, 1420 K and 1520 K) on the Vacant Sites of TiN Alloy in B2 Structure at 45%, 50% and 55% N by MEAM Method

In this work, we have studied the vacancy formation energy of TiN alloy of structure B2 of size 10 × 10 × 10 for nitrogen percentages of 45%, 50% and 55% under the influence of temperature at 1320 K, 1420 K and 1520 K using the Modified Embedded Atom Method MEAM under the calculation code LAMMPS version 2020. This study has enabled us to understand the behavior of the TiN alloy under different nitrogen percentages in terms of total energy, vacancy formation energy, crystalline parameter, occupancy rate and order parameter. For total energy, we have shown that as temperature increases, total energy decreases, making it easier to obtain TiN at higher temperatures;reaching the value of -7344.9169 eV for the 55% nitrogen structure for the temperature of 1420 K. For the energy of formation, we have shown that the compounds obtained at 1320 K and 1520 K have a more considerable energy of formation than that obtained at 1420 K. The study of fractions and the order parameter showed us that the structure of TiN with 55% nitrogen is less likely, as the composition obtained is at most 53.35%.