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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 molar gas constant (also known as the gas constant, universal gas constant, or ideal gas constant) is denoted by the symbol R or R. It is the molar equivalent to the Boltzmann constant , expressed in units of energy per temperature increment per amount of substance , rather than energy per temperature increment per particle .
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 ...
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.
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.
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 ...
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.
The expression for the Grüneisen constant of a 1D chain with Mie potential exactly coincides with the results of MacDonald and Roy. [4] Using the relation between the Grüneisen parameter and interatomic potential one can derive the simple necessary and sufficient condition for Negative Thermal Expansion in perfect crystals with pair interactions ‴ > ″ ().