研究目的
To simulate the intense pulsed light (IPL) sintering process of copper nanoparticle ink using molecular dynamics (MD) method, compute neck size growth, calculate electrical resistivity, and compare with experimental results to optimize the IPL sintering process.
研究成果
The MD model effectively simulates the sintering process, showing rapid neck growth and resistivity decrease initially, followed by slower changes. The temperature-dependent resistivity correlates well with experimental results, indicating the model's utility for optimizing IPL sintering processes.
研究不足
The model is limited to a two-particle system and cannot account for effects like pore formation from bubbling at high light intensities, as observed in experiments. It assumes isothermal conditions and does not simulate the full IPL process with light interaction.
1：Experimental Design and Method Selection:
A molecular dynamics (MD) model is developed using the embedded atom method (EAM) to simulate the sintering process of two copper nanoparticles at varied temperatures (150°C, 200°C, 250°C, 300°C, 350°C). The Reimann-Weber formula is used to compute electrical resistivity from neck size.
2：Sample Selection and Data Sources:
The model uses two spherical copper nanoparticles with a radius of
3：0 nm, each containing 9564 atoms, cut from an FCC single crystal. Initial center-to-center distance is 2 nm. List of Experimental Equipment and Materials:
Computational simulations are performed using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software. No physical equipment is used as it is a simulation study.
4：Experimental Procedures and Operational Workflow:
The system is simulated in a non-periodic box with shrink-wrapped boundaries. NVT ensemble is used with Nose-Hoover thermostat to maintain constant temperatures for 80 ps. Time step is
5：002 ps, and data is recorded every 1 ps. Neck size is calculated from a dynamically allocated block region between nanoparticles. Data Analysis Methods:
Neck size and resistivity are computed from atom trajectories. Results are compared to experimental data from references.
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