Size effect and structural transformations in ternar nanoparticles Tix-Al96-x-V4

Abstract

The final configurations obtained during crystallization in ternary metal nanoalloys Tix-Al96-x-V4 of various compositions were studied. The molecular dynamics method was used as an atomistic simulation method. Interatomic interaction was described by the tight-binding potential. The size dependence of melting temperatures, as well as changes in melting and crystallization temperatures with changes in the composition of ternary nanoparticles, have been determined. Based on the results of a series of computer experiments, differences in the crystallization scenarios of Tix-Al96-x-V4 ternary nanoparticles were established. A classification based on internal structure and degree of crystallinity was proposed and tested. For Tix-Al96-x-V4 ternary nanoparticles, five main classes are identified based on the number of (semi) axes of 5th order symmetry. Despite the fact that studying the segregation of components of Tix-Al96-x-V4 ternary nanoparticles was not the goal of the work, atomic configurations corresponding to different temperatures during the cooling process were constructed and described.

Keywords

• molecular dynamics method
• tight-binding potential
• ternary nanoparticles
• structure formation
• melting and crystallization temperatures