Radial Distribution Function (RDF)
The Radial Distribution Function (RDF) is a powerful tool in the field of materials science and chemistry for understanding the atomic structure of materials. It provides a quantitative measure of the distribution of atoms around a reference atom, which is essential for understanding the properties and behavior of materials. Computationally, the RDF is defined as the average number of atoms found at a distance r from a reference atom, normalized by the bulk density of the material. This parameter only considers the distance between atoms and not their orientation or chemical identity. In solid phase, the RDF has numerous peaks which indicated the pattern of atomic arrangement. In liquids, the RDF shows that there are regions of high density or packing that are responsible for the local structure of the material. In gases, this parameter has one peak in low value of interatomic distances.
In molecular dynamics simulations, the RDF is used to study the structure and properties of various materials such as metals, ceramics, polymers, and biomolecules. Some specific applications of RDF include:
- Characterization of atomic samples structure: The RDF is used to understand the atomic arrangement of various sample. This arrangement can be affect their properties such as strength, hardness, and thermal stability.
- Study of molecular interactions: The RDF is used to study the interactions between molecules in atomic samples. It provides insights into the bonding and non-bonding interactions between particles (atoms or molecules).
- Design of new materials: The RDF can be used to design new materials with specific properties by controlling their atomic structure. For example, it can be used to design materials with high strength or catalytic activity.
Numerous computational packages such as LAMMPS and OVITO can be used to generate RDF output for particle-base samples. Below videos shows RDF file production procedure in LAMMPS and OVITO packages.