Molecular Dynamics Insights into Carbon Phases and Properties

Molecular dynamics simulations have become indispensable tools for probing the atomic‐scale behaviour of carbon in its diverse allotropes and disordered forms. By tracking the trajectories of thousands of atoms under realistic thermodynamic conditions, these methods reveal how bonding, hybridisation and defect populations evolve during phase transformations. Insights gained range from the sp2‐dominated networks of graphitic and glassy carbons, through mixed sp2/sp3 amorphous phases, to fully tetrahedral sp3 arrangements characteristic of diamond‐like structures. Such simulations elucidate melting and vitrification pathways, quantify mechanical and thermal responses, and guide the design of carbonaceous materials for electronics, energy storage, high‐temperature insulation and catalytic applications. Coupled with advanced force fields, molecular dynamics bridges gaps between experiment and theory, enabling predictive modelling of carbon’s rich phase diagram.

Research from Nature Portfolio

Recent ab initio molecular dynamics studies have explored the role of density and impurity content in determining the structure of amorphous carbon. At lower densities near 2.7 g cm−3, simulations produce sp2‐rich, layered arrangements reminiscent of monolayer amorphous carbon, while densities above 3.3 g cm−3 favour sp3‐dominated networks akin to diamond‐like carbon. Intermediate densities yield mixed phases that continue to evolve on picosecond timescales, highlighting the dynamic segregation of sp2 and sp3 regions. Incorporation of nitrogen at about 20% has been shown to stabilise otherwise unfavourable bonding motifs and inhibit phase separation, suggesting routes to tune mechanical and electrical characteristics of amorphous carbon films under rapid quenching and high‐pressure conditions.

Molecular Dynamics Insights into Carbon Phases and Properties publication trend

The graph below shows the total number of articles in molecular dynamics insights into carbon phases and properties across all publications each year (not limited to Nature Index journals).

Technical terms

Molecular dynamics simulation: A computational method that calculates the time‐dependent behaviour of a system of interacting atoms or molecules by numerically integrating their equations of motion.

sp2/sp3 hybridisation: Descriptions of the mixing of atomic orbitals in carbon, where sp2 refers to planar trigonal bonding and sp3 to tetrahedral bonding geometries.

Reactive potential: A type of interatomic force field capable of modelling bond breaking and formation during chemical reactions or phase changes.

Topological defect: A disruption in the regular bonding network, such as dislocations or non‐hexagonal rings, that influences material properties and transformation pathways.

Glass transition: The gradual transformation of a supercooled liquid into an amorphous solid, marked by a change in mobility rather than a sharp melting point.

References

1. Surface vitrification of carbon by laser treatment: Insights of glass formation from molecular dynamics. Journal of Advanced Ceramics (2024).
2. Topological defects and anisotropic development during pre-graphitization. Carbon (2023).
3. Towards realistic structural char models: Generation of stacked graphene-like layers using constrained reactive molecular dynamics simulations. Fuel (2024).
4. Ab initio structural dynamics of pure and nitrogen-containing amorphous carbon. Scientific Reports (2023).