Multiscale Characterization, Mechanical Behavior and Computational Simulation of Bulk Materials, Metallic Powders and/or Nanoparticles

Dear Colleagues,

Metallic powders and nanoparticles (NPs) play a pivotal role in advanced manufacturing, energy storage, catalysis and biomedical applications, driven by their unique size-dependent properties and potential for tailoring microstructures. This Topic aims to explore the interdisciplinary landscape of multiscale characterization, mechanical behavior, and computational simulation of these materials, addressing fundamental science and engineering challenges across scales—from atomic/molecular interactions to macroscale performance. Key Focus Areas: Multiscale Characterization: Research will investigate structural, morphological, and chemical properties across scales using experimental techniques (e.g., SEM/TEM, XRD, AFM, spectroscopy) and theoretical frameworks. Studies may include surface/interface phenomena in nanoparticles, powder particle size distribution, grain boundary effects, phase transformations during processing (e.g., sintering and additive manufacturing) and the evolution of hierarchical architectures. Special emphasis is placed on bridging nanoscale features (e.g., defect structures, alloying effects) with meso/macroscale characteristics to establish structure–property relationships. Mechanical Behavior: Research will explore the deformation, failure and functional mechanical responses of metallic powders and NPs, including compaction behavior in powder metallurgy, strength–ductility trade-offs in nanoparticle-reinforced composites, size-dependent plasticity (e.g., Hall–Petch relationships at nanoscales), fatigue and creep. Studies may also address dynamic loading scenarios (e.g., shock, high strain rates) and the role of processing-induced defects (e.g., porosity, agglomeration) on mechanical performance. Cross-scale couplings—such as how nanoscale grain boundaries influence macroscale ductility—are of particular interest. Computational Simulation: Research will advance modeling approaches spanning quantum mechanics, molecular dynamics (MD), discrete dislocation dynamics (DDD), finite element analysis (FEA) and phase-field methods to simulate synthesis, processing and mechanical behavior. The focus includes bridging scales via multiscale modeling frameworks (e.g., MD-to-FEA coupling), predicting powder flow and compaction, simulating sintering kinetics and forecasting mechanical responses under complex loading. Novel algorithms for data-driven modeling (e.g., machine learning-aided material design) and uncertainty quantification in simulations are also welcome. Scope and Applications: Contributions may address pure metallic systems, alloys and nanocomposites (e.g., metal–organic frameworks, core–shell NPs). Applications range from additive manufacturing (e.g., binder jetting, laser powder bed fusion) and thermal management to catalysis and energy storage. Studies integrating experimental characterization with computational tools to validate models or guide material design are highly encouraged, as are investigations into emerging challenges like the environmental stability of nanoparticles and scalable production techniques. Submission Types: Original research articles, reviews, perspectives and methodology papers are welcome, provided they align with the topic’s focus on multiscale analysis, mechanical phenomena and computational innovation. Interdisciplinary works linking materials science, physics, chemistry and engineering are particularly valued.

Dr. Xiangnan Pan
Prof. Dr. Qing Peng
Prof. Dr. Hui Qi
Prof. Dr. Raj Das
Topic Editors