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The NIST interatomic potential repository provides a collection of fitted interatomic potentials, either as fitted parameter values or numerical tables of the potential functions. [76] The OpenKIM [ 77 ] project also provides a repository of fitted potentials, along with collections of validation tests and a software framework for promoting ...
The Buckingham potential has been used extensively in simulations of molecular dynamics. Because the exponential term converges to a constant as →, while the term diverges, the Buckingham potential becomes attractive as becomes small. This may be problematic when dealing with a structure with very short interatomic distances, as any nuclei ...
The gas constant occurs in the ideal gas law: = = where P is the absolute pressure, V is the volume of gas, n is the amount of substance, m is the mass, and T is the thermodynamic temperature. R specific is the mass-specific gas constant. The gas constant is expressed in the same unit as molar heat.
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.
The relative activity of a species i, denoted a i, is defined [4] [5] as: = where μ i is the (molar) chemical potential of the species i under the conditions of interest, μ o i is the (molar) chemical potential of that species under some defined set of standard conditions, R is the gas constant, T is the thermodynamic temperature and e is the exponential constant.
A thermodynamic potential (or more accurately, a thermodynamic potential energy) [1] [2] is a scalar quantity used to represent the thermodynamic state of a system. Just as in mechanics, where potential energy is defined as capacity to do work, similarly different potentials have different meanings.
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 ...
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 ...