Molecular dynamics investigation of structure evolution and thermodynamics of Ni-Fe nanoparticles during inert gas condensation

B Li and L Pan and CA Liu and X Zhang, JOURNAL OF MOLECULAR MODELING, 27, 288 (2021).

DOI: 10.1007/s00894-021-04908-9

Synthesis of magnetic nanoparticles is relevant to many applications in the fields of catalysis, energy storage, and biomedicine. Understanding the growth mechanisms and morphology of nanoparticles during inert gas condensation is crucial to rationally improve the performance of the final nanoparticles. In this work, molecular dynamics simulations are carried out to study the structural and thermodynamic behavior of Ni-Fe nanoparticles from homogenous vapor phase in Ar atmosphere. It is revealed that the final morphology of the resulting nanoparticles presents a spherical shape by cluster coalescence at high temperatures where the small clusters are liquid droplets prior to their collisions. However, probabilistic nucleation and cluster growth indicate that the occurrence of spherical shape is more controlled by the probability limits for different Fe concentrations. Meanwhile, a larger inert gas density induces a more efficient cooling effect leading to a larger probability control of the cluster formation with non-spherical shape by agglomeration. Furthermore, the solidification of the as-formed Ni-Fe clusters is examined by evaluating the evolution of crystalline and amorphous structure. The linear scaling-down dependence of the solidification temperature on the reciprocal of the nanoparticle size clearly signifies a linear size-depression effect for the liquid-to- solid phase change of Ni-Fe nanoparticles. Our findings thus extend the current understanding of inert gas condensation behavior and mechanisms of Ni-Fe nanoparticles from an atomic/molecular perspective.

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