Chemical and Structural Segregation in Ternary Pt–Pd–Cu Nanoparticles: Molecular Dynamics Simulation

Local Strain in Pt–Ni Bulk and Nanoparticles

Understanding the mechanical behavior of bimetallic nanoparticles under compressive stress is relevant for the use of these nanostructures in catalysis and nanomechanics. In this work, we present molecular dynamics (MD) simulations of compressive deformation in Pt–Ni nanoparticles—and bulk systems for comparison—with varying compositions (PtxNi1−x) and local distributions. The simulations show that the mechanical response is governed by local strain fields, which influence both elastic and plastic regimes. The final trajectories were analyzed by dislocation analysis (DXA), simulated STEM imaging, and geometric phase analysis (GPA), which allowed the obtention of high-resolution strain maps. Analysis of von Mises stress distribution allowed us to correlate composition and atomic ordering with the formation and evolution of dislocations in the nanoparticles. The Pt0.5Ni0.5 intermetallic compound exhibits superior mechanical performance under uniaxial compression; in bulk, this composition also shows enhanced elastic energy storage. In polycrystalline nanoparticles, energy dissipation increased with decreasing average grain size, which is attributed to elevated plastic activity induced by the presence of multiple crystallographic orientations. GPA results show that it is possible to discriminate between compositions differing by as little as Δx = 0.1 based on local strain distributions, and the comparison with GPA performed on real STEM micrographs gives a fair agreement. GPA and atomistic stress maps reveal how strain fields evolve during compression and how they correlate with the development of plasticity. These findings highlight the critical role of local structural heterogeneities in dictating the mechanical behavior of nanoscale Pt–Ni systems, and provide strong evidence that GPA can correlate local strain and composition in real high-resolution micrographs.

A molecular dynamics simulation on mechanical and thermodynamic properties of MVIII-metals (Ni, Pd, Pt)/6,6,12-graphyne composite nanostructures

Effect of Cryogenic Temperature on the Stability and Structural Formation of Ga0.8In0.2 Semiconductor Alloy Using Molecular Dynamics Simulations

The article investigates the cooling process of the Ga0.8In0.2 semiconductor alloy over the cryogenic temperature range (T) from 300 K to T = 4 K using molecular dynamics (MD) simulations. The structural characteristics are analyzed through the radial distribution function (RDF), including the Ga–In bond length (rGa−In), the peak height of g(r), the total system energy (Etot), and the system size (L). At T = 300 K, the alloy exhibited a predominantly face-centered cubic (FCC) local structure with rGa−In = 3.15 Å, g(r) = 5.56, L = 4.95 nm and Etot = -16,032 eV. Upon cooling to 169 K and 90 K, the system undergoes a more ordered structural rearrangement, reflected in a decrease of Etot from –16,032 eV to –16,142 eV, an increase of g(r) to 6.22, and a slight reduction in L. At T = 77 K, the alloy reaches Etot = –16,154 eV with g(r) = 6.56, corresponding to a continued decrease in total energy during the ordering process. Finally, at T = 4 K, the system approaches an almost frozen state, with a pronounced drop in Etot to –16,202 eV and a sharp increase in g(r) to 7.87, indicating enhanced local atomic ordering. Nevertheless, the decrease in Etot is insufficient to drive full crystallization, which provides quantitative insight into temperature-driven structural ordering within the predominantly FCC phase at cryogenic temperatures. These results provide a theoretical basis for experimental investigations of Ga–In semiconductor alloys in the low-temperature regime and offer valuable guidance for potential applications in electronic and semiconductor devices.

Fusion kinetics and thermomechanical behavior of Ni–Pd core–shell nanoparticles: insights from molecular dynamics simulations

Thermal-Temporal Treatment Preparation of the Melt Before Amorphization to Obtain Nanocrystalline Magnetic Cores with Unique Magnetic Characteristics

This review presents a current understanding of the relationship between the structure of multicomponent metallic melts and the processes of amorphization and nanocrystallization. Particular attention is paid to the thermal-temporal treatment (TTT) of melts as a precision method for monitoring the nonequilibrium state of the liquid phase, the relaxation kinetics of cluster associations, and liquid–liquid transitions (LLT). The mechanisms by which precrystallization melt treatment affects the homogeneity of the amorphous precursor, the size of nanograins (7–15 nm), the phase composition (Fe3Si, Fe2B), and the resulting magnetic characteristics of toroidal cores (μmax > 600,000, Hc < 0.5 A/m) are investigated. Based on an analysis of structural models of metallic melts (cybotactic, quasicrystalline, and quasichemical), it is shown that critical temperatures, viscosity hysteresis, and oscillatory relaxation serve as indicators of melt equilibrium. It is noted that the optimized TTT protocols combined with controlled annealing at 542–572 °C enable the formation of Fe3Si nanograins with exceptional magnetic softness. The results open the possibility of discussing the prospects for integrating TTT with in situ diagnostics, CALPHAD modeling, and the potential of machine learning for the design of next-generation soft magnetic nanomaterials with tailored frequency characteristics for high-frequency power electronics and their use in electromagnetic shielding.

Study on Structural and Optical Properties of Nanocrystalline Mn–Ni Ferrites Prepared by Auto-Combustion Technique

Nanocrystalline mixed ferrites with the general formula MnxNi1-xFe2O4(x = 0.0 to 1.0, in steps of 0.2) were successfully synthesized using the auto-combustion technique. The main objective of this work was to investigate the effect of Mn substitution at Ni sites on the structural and optical properties of NiFe2O4 in the nanocrystalline regime. X-ray diffraction (XRD) reflections were consistent with the formation of a cubic spinel structure for all compositions. No additional crystalline impurity peaks were detected within the sensitivity of conventional powder XRD. The average crystallite size estimated from the Scherrer equation lies in the range of 26–33 nm, confirming the nanocrystalline nature of the synthesized powders. The slight variation in crystallite size with increasing Mn content suggests that ionic substitution influences the growth kinetics during combustion synthesis. Ultraviolet–visible (UV–Vis.) diffuse reflectance spectroscopy was used to study the optical response, and the apparent optical bandgap values were estimated from UV–Vis. absorbance data using Tauc analysis. The bandgap varies from 1.18 to 1.58 eV, revealing clear composition-dependent optical tuning. These results show that Mn substitution effectively changes the electronic structure and optical response, making MnxNi1-xFe2O4 ferrites favorable materials for optoelectronic and photocatalytic applications.   Received: 29 January 2026 | Revised: 20 May 2026 | Accepted: 26 June 2026   Conflicts of Interest The authors declare that they have no conflicts of interest to this work.   Data Availability Statement Data sharing is not applicable to this article as no new data were created or analyzed in this study.   Author Contribution Statement Laxmi J. Hathiya: Conceptualization, Methodology, Software, Formal analysis, Investigation, Data curation, Writing – original draft, Visualization. Hiren H. Joshi: Validation, Resources, Writing – review & editing, Supervision, Project administration.