Molecular dynamics simulation of the solidification of AlCoCuFeNi high–entropy alloy nanowire

Abstract

Molecular dynamics simulation of the solidification behavior of AlCoCuFeNi nanowire was carried out basing on the embedded atom potential with different cooling rates (1∙1011 , 1∙1012, and 1∙1013 K/s). To simulate an infinite nanowire, a periodical boundary condition along the nanowire axis direction was applied. The crystallization of the nanowire was characterized by studying the temperature dependence of the potential energy. The adaptive common neighbor analysis (CNA) was performed and the radial distribution function (RDF) was calculated to determine the structure and lattice parameters of phases of the AlCoCuFeNi nanowire. It has been shown that the final structure of investigated nanoparticle changes from amorphous to crystalline with decreasing of the rate of cooling.

Computer simulation of AlCoCuFeNi high-entropy alloy thin film deposition and crystallization

“…There are also twin boundaries between the FCC twins (a single layer composed of HCP atoms). The presence of such structures was previously noted during the molecular dynamics study of nanoparticles and nanowires of the AlCoCuFeNi alloy [17,18]. As for the amorphous phase, its formation is explained by the high cooling rate that occurs during film deposition, at which some of the atoms do not have time to rearrange and form a crystalline phase.…”