A new approach for modelling lattice energy in finite crystal domains

[摘要] Evaluation of internal energy in a crystal lattice requires precise calculation of lattice sums. Such evaluation is a problem in the case of small (nano) particles because the traditional methods are usually effective only for infinite lattices and are adapted to certain specific potentials. In this work, a new method has been developed for calculation of lattice energy. The method is a generalisation of conventional geometric probability techniques for arbitrary fixed lattices in a finite crystal domain. In our model, the lattice energy for wide range of two- body central interaction potentials (including long-range Coulomb potential) has been constructed using absolutely convergent sums. No artificial cut-off potential or periodical extension of the domain (which usually involved for such calculations) have been made for calculation of the lattice energy under this approach. To exemplify the applications of these techniques, the energy of Coulomb potential has been plotted as the function of the domain size.

[发布机构] Department of Material Science and Engineering, Aalto University Foundation School of Chemical Technology, P.O. Box 16200, Aalto; FIN-00076, Finland^1

[效力级别] 数学

[关键词] Coulomb potential;Crystal domain;Generalisation;Geometric probability;Infinite lattices;Interaction potentials;Internal energies;Lattice energies