Coalescence kinetics and microstructure evolution of Cu nanoparticles sintering on substrates: a molecular dynamics study

Nano copper sintering technology has great potential to be widely applied in the wide-bandgap semiconductor packaging. In order to investigate the coalescence kinetics of copper nano particles for this application, a molecular dynamic (MD) simulation was carried out at low temperature on a special model containing two substrate and multiple...

Sintering mechanism of Ag nanoparticle-nanoflake: a molecular dynamics simulation

This paper studied the behaviors of sintering between Ag nanoparticle (NP) and nanoflake (NF) in the same size by molecular dynamics simulation. Before the sintering simulation, the melting simulation of NF was carried out to calculate the melting points of NFs and investigate the thermostability of NF. The Lindemann index and potential...

Molecular dynamics and experimental study on the adhesion mechanism of polyvinyl alcohol (PVA) fiber in alkali-activated slag/fly ash

This paper aims to study the adhesion mechanism of polyvinyl alcohol (PVA) fiber within alkali-activated slag/fly ash (AASF) matrix using molecular dynamics (MD) simulation in combination with systematic experimental characterization. The adhesion of PVA to C-(N-)A-S-H gel with different Ca/(Si+Al) and Al/Si ratios was modeled using MD...

Multi-scale Approach from Atomistic to Macro for Simulation of the Elastic Properties of Cement Paste

In this study, first of all, the atomistic structure of cement hydration products is estimated via molecular dynamics method and their elastic properties are extracted. Then, cement hydration simulation is done by HYMOSTRUC3D model and the obtained results from both molecular dynamics and HYMOSTRUC3D methods are used for simulation in macro...