Molecular Dynamics Simulations of Thin Film Growth Processes

Molecular dynamics (MD) simulations provide an atomistic window into the early stages of thin film formation, tracking individual atoms or clusters as they land, diffuse and coalesce on a substrate. By numerically integrating Newton’s equations of motion with interatomic potentials—such as the embedded atom method, Lennard-Jones or Tersoff formalisms—MD captures key mechanisms: adatom adsorption, surface diffusion, nucleation of stable islands, grain coalescence and the evolution of film morphology. Control parameters including incident energy, substrate temperature and crystallographic orientation dictate adatom mobility, defect creation and intermixing at interfaces. Low-energy deposition tends to produce smooth, layer-by-layer growth, whereas higher energies can drive subsurface implantation, defect generation and phase mixing. Advances in parallel algorithms and accelerated dynamics have extended accessible time and length scales, enabling realistic studies of heteroepitaxy, alloy thin films and complex multilayers. Insights from MD guide the optimisation of film properties—such as roughness, crystallinity and mechanical strength—for applications in microelectronics, protective coatings, photovoltaics and catalysis, thereby informing materials design from first principles.

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Molecular Dynamics Simulations of Thin Film Growth Processes publication trend

The graph below shows the total number of articles in molecular dynamics simulations of thin film growth processes across all publications each year (not limited to Nature Index journals).

Technical terms

Adatom: An atom that becomes adsorbed on a surface and is capable of migrating across it.

Epitaxy: The ordered growth of a crystalline film guided by the lattice structure of the underlying substrate.

Embedded atom method: A semi-empirical potential that models metallic bonding by accounting for many-body interactions.

Nucleation: The initial aggregation of mobile adatoms into stable clusters that serve as growth centres.

Incident energy: The kinetic energy carried by an atom or cluster as it impacts the substrate during deposition.

References

1. Investigating the influence of substrate orientation and temperature on Cu cluster deposition. Journal of Applied Physics (2024).
2. The study of ideal/defected graphene nanosheet roughness after atomic deposition process: Molecular dynamics simulation. Nano Carbons (2024).