Repozytorium publikacji - Politechnika Gdańska

Crystal engineering is currently attracting much interest. Its aim is to create materials of predefined properties fulfilling the requirements imposed by the applications. There are several parameters describing crystal structures, but the most important one is probably the energy of a crystal lattice. It is the energy released by the system when crystalline solid is formed out of molecules or ions in gaseous phase. Approximate energy can be determined experimentally, since it is not always simple and sometimes even impossible, a range of theoretical methods has been developed. One of the most recent is first-principles lattice energy calculation proposed by Seiji Tsuzuki et al. in 2010. The method involves the calculation of energy for many smaller subsystems from which the lattice energy of the whole system is derived. This often requires the preparation of hundreds of input files, analysis of which may be quite troublesome. Presented program LattE makes these operations much simpler.

Autorzy

• dr inż. Andrzej Okuniewski link otwiera się w nowej karcie