Work

A Melting‐Point Energy Window for Defect‐Induced Energy Release in Copper Nanoparticles

Year: 2026

Type: article

Abstract: Metal nanoparticles produced by wire electrical explosion inherently contain structural defects that generate extra stored energy, making them promising additives for energetic materials. In this study, ReaxFF molecular dynamics simulations were performed to investigate the melting behavior and energy release mechanisms of defect‐containing copper nanoparticles. Copper nanoparticles with diameters of 2–4 nm and vacancy defect concentrations of 2%–10% were analyzed using radial distribution functions, potential energy, face‐centered cubic (FCC) fraction, and extra stored energy. The results show that the transition temperature decreases with decreasing particle size, consistent with the Gibbs–Thomson effect, and that melting initiates at low‐coordination surface atoms before propagating into the FCC core. Notably, the extra stored energy exhibits sharp peaks at the melting transition, reaching approximately 580 kcal/mol at 10% defect concentration. These findings demonstrate that defect‐induced energy is rapidly released during melting, highlighting the potential of defect‐engineered copper nanoparticles as additives for ignition and combustion enhancement in energetic materials.

Source: physica status solidi (a)

DOI: 10.1002/pssa.70333

Authors: Hyo Jung Choi, Sung Yeob Jeong, Bo Sung Shin

Institutions: Pusan National University, The University of Tokyo

Language: English

Topic: Energetic Materials and Combustion

Subfield: Mechanics of Materials

Field: Engineering

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,780

Funders: Korea Basic Science Institute, Ministry of Education – Kingdom of Saudi Arabi, Korea Institute of Energy Technology Evaluation and Planning