Transitions of aluminum coated titanium nanoparticle from core–shell structure to binary alloy: A molecular dynamics and first-principles study
Year: 2026
Type: article
Abstract: This study systematically investigates the structural evolution of aluminum (Al)-coated titanium (Ti) nanoparticles from a core–shell structure to a binary alloy by combining molecular dynamics simulations and Density Functional Theory (DFT). Three core–shell models with ratios of 8, 4, and 2.6 were constructed, revealing the fundamental characteristics of linear melting, cooling crystallization, and interfacial bonding at the atomic scale. The results show that during linear heating from 600 to 2100 K, coating thickness is a key factor determining the thermal stability and melting behavior of core–shell particles; thicker coatings reduce the onset temperature of structural disorder and accelerate the destruction of crystalline order. After complete melting, Ti and Al atoms mix fully to form a liquid alloy, and the cooling rate critically regulates the structural order and atomic rearrangement—low rate (0.3 K/ps) facilitates energy release and rearrangement, while high rate retains disordered structures and increases HCP proportion. DFT calculations demonstrate strong Ti–Al interfacial affinity, with Al adsorption energies of −2.818 eV (top site) and −2.761 eV (bridge site) on the Ti (0001) surface, and obvious orbital hybridization. Finally, the core–shell-to-alloy transition is co-regulated by coating thickness and cooling rate, offering theoretical guidance for designing bimetallic nanoparticles with tunable thermal response and alloying characteristics.
Source: AIP Advances
DOI: 10.1063/5.0340502
Authors: Shanzhi Chen, Han Hu, Yi Liu, Aojie Li
Language: English
Subfield: Mechanics of Materials
Field: Engineering
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,350
OpenAlex ID: W7202269786