LattE- first-principles lattice energy calculations

Andrzej Okuniewski

LattE- first-principles lattice energy calculations

Abstract

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.

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Andrzej Okuniewski dr inż.

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Category:: Conference activity
Type:: publikacja w wydawnictwie zbiorowym recenzowanym (także w materiałach konferencyjnych)
Title of issue:: 14th International Symposium of Students and Young Mechanical Engineers : ''Advances in Chemical and Mechanical Engineering''. Vol. 2/2, Gdansk, 5th-7th May 2011 strony 121 - 128
Language:: English
Publication year:: 2011
Bibliographic description:: Okuniewski A.: LattE- first-principles lattice energy calculations// 14th International Symposium of Students and Young Mechanical Engineers : ''Advances in Chemical and Mechanical Engineering''. Vol. 2/2, Gdansk, 5th-7th May 2011/ ed. ed. C. Fijało. - Faculty Mechanical Engineering, Chemical Faculty Gdansk University of Technology. Gdańsk: , 2011, s.121-128
Verified by:: Gdańsk University of Technology