Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses

Nanoglass (NG) as a new structure-tunable material has been investigated using both experiments and computational modeling. Experimentally, inert gas condensation (IGC) is commonly employed to prepare metallic glass (MG) nanoparticles that are consolidated using cold compression to generate an NG. In computational modeling, various methods have been used to generate NGs. However, due to the high computational cost involved, heretofore modeling investigations have not followed the experimental synthesis route. In this work, we use molecular dynamics simulations to generate an NG model by consolidating IGC-prepared Cu64Zr36 nanoparticles following a workflow similar to that of experiments. The resulting structure is compared with those of NGs produced following two alternative procedures previously used: direct generation employing Voronoi tessellation and consolidation of spherical nanoparticles carved from an MG sample. We focus on the characterization of the excess free volume and the Voronoi polyhedral statistics in order to identify and quantify contrasting features of the glass-glass interfaces in the three NG samples prepared using distinct methods. Results indicate that glass-glass interfaces in IGC-based NGs are thicker and display higher structural contrast with their parent MG structure. Nanoparticle-based methods display excess free volume exceeding 4%, in agreement with experiments. IGC-prepared nanoparticles, which display Cu segregation to their surfaces, generate the highest glass-glass interface excess free volume levels and the largest relative interface volume with excess free volume higher than 3%. Voronoi polyhedral analysis indicates a sharp drop in the full icosahedral motif fraction in the glass-glass interfaces in nanoparticle-based NG as compared to their parent MG.

Size effects in ultrafine iron. New structures: 2D - 3D

This article is devoted to the analysis of the size of iron nanoparticles impact on the structure, to comparison of the results obtained for the nanopowders in the various authors’ researches. The article considers factors that may impact on the form and parameters of the Mössbauer spectra of iron nanopowders obtained by the inert gas condensation technique (Gen-Miller’s method). Possible causes of the new state of the iron are proved with the effective magnetic field at the 57 Fe nucleus (H=365 kOe). But the results related to size effects differ from the researches of other authors. It was revealed that nanoparticles with a mean (X-ray data) particle size of 50 nm have also Angstrem patterns, which can meet the new structure. Presence of small amounts of superparamagnetic oxide could be a catalyst, impetus for the formation of the new structure, and also, at the exchange interactions, could modify the charge of the electron density at the Fe nuclei. Reviewed and other factors can result in appearing of such a high value of the effective magnetic field at the iron nuclei.

Molecular Dynamics Investigation of Structure Evolution and Thermodynamics of Ni-fe Nanoparticles During Inert Gas Condensation

Synthesis of magnetic nanoparticles is relevant to many applications in the fields of catalysis, energy storage and biomedicine, etc. 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.

Surface Engineered Iron Oxide Nanoparticles Generated by Inert Gas Condensation for Biomedical Applications

Despite the lifesaving medical discoveries of the last century, there is still an urgent need to improve the curative rate and reduce mortality in many fatal diseases such as cancer. One of the main requirements is to find new ways to deliver therapeutics/drugs more efficiently and only to affected tissues/organs. An exciting new technology is nanomaterials which are being widely investigated as potential nanocarriers to achieve localized drug delivery that would improve therapy and reduce adverse drug side effects. Among all the nanocarriers, iron oxide nanoparticles (IONPs) are one of the most promising as, thanks to their paramagnetic/superparamagnetic properties, they can be easily modified with chemical and biological functions and can be visualized inside the body by magnetic resonance imaging (MRI), while delivering the targeted therapy. Therefore, iron oxide nanoparticles were produced here with a novel method and their properties for potential applications in both diagnostics and therapeutics were investigated. The novel method involves production of free standing IONPs by inert gas condensation via the Mantis NanoGen Trio physical vapor deposition system. The IONPs were first sputtered and deposited on plasma cleaned, polyethylene glycol (PEG) coated silicon wafers. Surface modification of the cleaned wafer with PEG enabled deposition of free-standing IONPs, as once produced, the soft-landed IONPs were suspended by dissolution of the PEG layer in water. Transmission electron microscopic (TEM) characterization revealed free standing, iron oxide nanoparticles with size < 20 nm within a polymer matrix. The nanoparticles were analyzed also by Atomic Force Microscope (AFM), Dynamic Light Scattering (DLS) and NanoSight Nanoparticle Tacking Analysis (NTA). Therefore, our work confirms that inert gas condensation by the Mantis NanoGen Trio physical vapor deposition sputtering at room temperature can be successfully used as a scalable, reproducible process to prepare free-standing IONPs. The PEG- IONPs produced in this work do not require further purification and thanks to their tunable narrow size distribution have potential to be a powerful tool for biomedical applications.