The Necessary Duration of a Molecular Dynamics Experiment for the Diffusion Coefficient Calculation
The evaluation of the necessary duration of a molecular dynamics experiment for the calculation of the diffusion coefficient at migration of different point defects in Ni (vacancy, bivacancy, self-interstitial atom, hydrogen atom) is held in the present work. It is shown that at the temperature higher than 0.6 of melting point is usually enough the simulation during of 100 ps for this. When calculating of the diffusion coefficient of impurity in the metal crystal, for example, of hydrogen, the decrease of error of mean-square displacements of impurity atoms can be achieved by introducing of a large number of the impurities.
Mikhail D. Starostenkov, Aleksandr I. Potekaev, Sergey V. Dmitriev and Prof. P. Ya. Tabakov
G. M. Poletaev et al., "The Necessary Duration of a Molecular Dynamics Experiment for the Diffusion Coefficient Calculation", Journal of Metastable and Nanocrystalline Materials, Vol. 30, pp. 22-27, 2018