Mausbach, PeterFingerhut, RobinVrabec, Jadran2020-11-132020-11-132020-09-090021-9606https://depositonce.tu-berlin.de/handle/11303/11940http://dx.doi.org/10.14279/depositonce-10831This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. 153, 104506 (2020) and may be found at https://doi.org/10.1063/5.0015371.The Lennard-Jones potential is taken as a basis to study the structure and dynamics of the face centered cubic (fcc) solid along an isochore from low temperatures up to the solid/fluid transition. The Z method is applied to estimate the melting point. Molecular dynamics simulations are used to calculate the pair distribution function, numbers of nearest neighbors, and the translational order parameter, analyzing the weakening of the fcc-symmetry due to emerging premelting effects. A range of dynamic properties, such as the mean-squared displacement, non-Gaussian parameter, Debye–Waller factor, and vibrational density of states, is considered for the analysis of the solid state. All of these parameters clearly show that bulk mobility is activated at about 2/3 of the melting temperature, known as the Tammann temperature. This indicates that vibrational motion of atoms is not maintained exclusively in the entire stable solid state and that collective atomic motion constitutes a precursor of the melting process.en541 Physikalische ChemieLennard Jones fcc-solidsolid/fluid transitionmelting precursorsZ methodpair distribution functionnumbers of nearest neighborstranslational order parametermean-squared displacementnon-Gaussian parameterDebye-Waller factorvibrational density of statesTammann temperatureArticle1089-7690