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Examples of quantitative properties and qualitative phenomena that are explored with interatomic potentials include lattice parameters, surface energies, interfacial energies, adsorption, cohesion, thermal expansion, and elastic and plastic material behavior, as well as chemical reactions.
The BKS potential is a force field that may be used to simulate the interatomic potential between Silica glass atoms. [4] Rather than relying only on experimental data, the BKS potential is derived by combining ab initio quantum chemistry methods on small silica clusters to describe accurate interaction between nearest-neighbors, which is the ...
3 Interatomic potentials. 4 Oscillators. 5 Quantum Field theory. ... This is a list of potential energy functions that are frequently used in quantum mechanics and ...
Bond order potential is a class of empirical (analytical) interatomic potentials which is used in molecular dynamics and molecular statics simulations. Examples include the Tersoff potential, [1] the EDIP potential, the Brenner potential, [2] the Finnis–Sinclair potentials, [3] ReaxFF, [4] and the second-moment tight-binding potentials. [5]
Various extensions and modifications of the Lennard-Jones potential have been proposed in the literature; a more extensive list is given in the 'interatomic potential' article. The following list refers only to several example potentials that are directly related to the Lennard-Jones potential and are of both historic importance and still ...
The Morse potential, named after physicist Philip M. Morse, is a convenient interatomic interaction model for the potential energy of a diatomic molecule.It is a better approximation for the vibrational structure of the molecule than the quantum harmonic oscillator because it explicitly includes the effects of bond breaking, such as the existence of unbound states.
For example, the Tersoff potential, [42] which was originally used to simulate carbon, silicon, and germanium, and has since been used for a wide range of other materials, involves a sum over groups of three atoms, with the angles between the atoms being an important factor in the potential. Other examples are the embedded-atom method (EAM ...
In physics, a pair potential is a function that describes the potential energy of two interacting objects solely as a function of the distance between them. [ 1 ] Some interactions, like Coulomb's law in electrodynamics or Newton's law of universal gravitation in mechanics naturally have this form for simple spherical objects.