Abstract
Understanding the relationship between the molecular structure and processing conditions of nanomaterials is crucial to able predict their final properties. This paper investigates the effect of some processing conditions dealing with heating speed; atomic numbers, atom at temperature; annealing time (t) on the phase transition and crystallization processes of an AlNi nanoparticles by using molecular dynamics (MD) method embedded with Sutton-Chen (SC) interaction potential and free boundary conditions. Quantitively structural characteristics, phase transition and crystallization process are analyzed through radial distribution function (RDF), the total energy of the system (Etot), size (D) and Common Neighborhood Analysis (CNA) methods. The different structural unit numbers of materials such as Face Centered Cubic (FCC), Hexagonal Close-Packed (HCP), Body-Centered Cubic (BCC), Amorphous (Amor) are observed with variation of inlet parameters. Besides, by using different mathematical models, various molecular parameters are determined and a relationship between size of nanoparticle (D), total energy of the system (Etot) with atomic number (N) was also established by which D ∼ N−1/3 and Etot ∼ N−1.
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