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Atomic spacing refers to the distance between the nuclei of atoms in a material. This space is extremely large compared to the size of the atomic nucleus, and is related to the chemical bonds which bind atoms together. [1] In solid materials, the atomic spacing is described by the bond lengths of its atoms.
The true interatomic interactions are quantum mechanical in nature, and there is no known way in which the true interactions described by the Schrödinger equation or Dirac equation for all electrons and nuclei could be cast into an analytical functional form. Hence all analytical interatomic potentials are by necessity approximations.
In theoretical chemistry, the Buckingham potential is a formula proposed by Richard Buckingham which describes the Pauli exclusion principle and van der Waals energy for the interaction of two atoms that are not directly bonded as a function of the interatomic distance.
A molecular dynamics simulation requires the definition of a potential function, or a description of the terms by which the particles in the simulation will interact. In chemistry and biology this is usually referred to as a force field and in materials physics as an interatomic potential .
The Lennard-Jones potential is a simple model that still manages to describe the essential features of interactions between simple atoms and molecules: Two interacting particles repel each other at very close distance, attract each other at moderate distance, and eventually stop interacting at infinite distance, as shown in the Figure.
For individual atoms, the equilibrium distance is between 0.3 nm and 0.5 nm, depending on the atomic-specific diameter. [7] When the interatomic distance is greater than 1.0 nm the force is not strong enough to be easily observed as it decreases as a function of distance r approximately with the 7th power (~r −7). [8]
Where U is interatomic potential and r is the interatomic distance. This means the atoms are in equilibrium. To extend the two atoms approach into solid, consider a simple model, say, a 1-D array of one element with interatomic distance of r, and the equilibrium distance is r 0 .
The peaks' positions in the Patterson function are the interatomic distance vectors and the peak heights are proportional to the product of the number of electrons in the atoms concerned. Because for each vector between atoms i and j there is an oppositely oriented vector of the same length (between atoms j and i ), the Patterson function ...