Comprehensive study of lattice mechanical properties of some FCC transition metals

Structural studies of liquid alkaline-earth metals: A molecular dynamics approach

“…The properties of crystalline and liquid phases are found to be adequately modeled by the pseudopotential of Baria and Jani [13][14][15]. Since the self-diffusion coefficient is very sensitive to the temperature and it is doubled at least at each 400K, it might be a very accurate test of the potential.…”

“…To conclude, we have performed molecular dynamics study of liquid alkaline-earth metals with pseudopotential of Baria and Jani [13][14][15] in order to check the transferability of the model. Considering that this pseudopotential is exempt from adjustable parameters, the good quality of our results of the structure factor is a strong argument in favor of the transferability of the pseudopotential from the solid state to the liquid state for alkaline-earth metals as far as the pair potential and the ionic structure is concerned.…”

“…In this paper, we study the properties like binding energy, the pair distribution function g(r), the structure factor S(q), specific heat at constant volume, and coordination number using molecular dynamics (MD) simulation technique with a pseudopotential of Baria and Jani [13][14][15] for alkaline earth metals, namely beryllium, magnesium, calcium, strontium, and barium. We present the results of the static properties i.e., Binding energy, the structure factor, and the pair distribution function and compared with both experimental and theoretical previous works, as well as the VACF and its spectral density.…”

“…Because of the lack of experimental data for VACF and its spectral density, we are only able to compare our results with the recent ones of Alemany et al [12]. Our calculations have been performed with the molecular dynamics simulation technique with the pseudopotential of Baria and Jani [13][14][15] in the second-order perturbation theory.…”

“…(2) Where, V N = Ω 0 , being the atomic volume, the electron-gas dielectric function ε (q), and the local-?eld correction G(q) that takes into account the exchange-correlation effects [17] between conduction electrons and W B (q) is the pseudopotential proposed by Baria and Jani [13][14][15], (in Ryd. Unit) is given by, …”