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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.
3 Interatomic potentials. 4 Oscillators. 5 Quantum Field theory. 6 ... This is a list of potential energy functions that are frequently used in quantum mechanics and ...
In a simulation, the potential energy of an atom, , is given by [3] = (()) + (), where is the distance between atoms and , is a pair-wise potential function, is the contribution to the electron charge density from atom of type at the location of atom , and is an embedding function that represents the energy required to place atom of type into the electron cloud.
When functional forms of the potential terms vary or are mixed, the parameters from one interatomic potential function can typically not be used together with another interatomic potential function. [33] In some cases, modifications can be made with minor effort, for example, between 9-6 Lennard-Jones potentials to 12-6 Lennard-Jones potentials ...
Thus in 2D and 3D negative thermal expansion in close-packed systems with pair interactions is realized even when the third derivative of the potential is zero or even negative. Note that one-dimensional and multidimensional cases are qualitatively different. In 1D thermal expansion is caused by anharmonicity of interatomic potential only ...
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 ...
The potential is monotonically increasing in r and it is negative, implying the force is attractive. In the SI system, the unit of the Yukawa potential is the inverse meter. The Coulomb potential of electromagnetism is an example of a Yukawa potential with the factor equal to 1
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 ...