Microstructural Evolution of Al under Computational Analysis of Uniaxial [100] Compression

The strain rate exerts a profound influence on the mechanical characteristics of nanomaterials. To investigate this phenomenon, the molecular dynamics approach was employed to examine the impact of uniaxial compression along the [100] crystallographic direction in monocrystalline Al. The purpose of this research was to determine the differences in reactions observed during the elastic and plastic phases. It employed the Embedded Atom Method (EAM) as well as the Modified Embedded Atom Method (MEAM) potentials at 300 K. A comparative analysis of the outcomes from these potentials demonstrated considerable disparities. The results encompassed the percentage distribution of crystal structures (fcc, hcp, bcc, and others) as well as their atomic configurations. Several analytical factors were examined, including the strain-stress curve, the radial distribution function (RDF), the common neighbor analysis (CAN). The applied MEAM potential represents a subsequent occurrence of transitions following EAM, encompassing both increasing and decreasing phase transitions.