Factors affecting the structure, phase transition and crystallization process of AlNi nanoparticles

• Published in: Journal of alloys and compounds Vol. 812; p. 152133
• Main Authors: Nguyen-Trong, Dung, Nguyen-Tri, Phuong
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 05.01.2020; Elsevier BV
• Subjects: AlNi nanoparticles; Annealing time; Atomic number; Atomic properties; Body centered cubic lattice; Boundary conditions; Crystallization; Distribution functions; Face centered cubic lattice; Free boundaries; Heating rate; Molecular dynamics; Molecular structure; Nanomaterials; Nanoparticles; Parameters; Phase transitions; Radial distribution; Molecular dynamics; Heating rate; Atomic number; Annealing time; AlNi nanoparticles
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2019.152133

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. [Display omitted] •The Al atoms are found in core layers while Ni atoms are located abundantly in the shell layers of AlNi alloys.•Increase of heating rate favorited to the formation of unit numbers type BCC.•AlNi nanoparticles exhibit four elemental structures type FCC, HCP, BCC and Amor.•Relationship between molecular parameters (D, Etot and atomic number) was established.