The lowest energy equilibrium structures for Lennard -Jones alloy clusters are obtained by means of simulated annealing techniques within the Langevin molecular dynamics formalism. By adjusting the sizes of and the interaction between like and unlike species in the potential energy functional form,
The bond energy in a metal is a linear function of atomic size
✍ Scribed by Nathaniel W. Alcock
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 389 KB
- Volume
- 165
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
parameter is described, the total metallic bond enthalpy (TMBE), which gives a direct measure of the cohesive energy of a metal. It is calculated as the sum of the sublimation enthalpy and the first one, two or three ionization enthalpies, depending on whether the metal atoms are treated as M+, M2+ or M3+. The TMBE values show a straight line correlation with the metallic radii, the slopes and intercepts depending on the metallic charge. This demonstrates that metallic cohesive energies can be explained on the simplest possible free electron model in which the only variables are the density of the electrons and the potential they experience.
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