APPLICATION OF TESSELLATION TECHNIQUES IN THE STRUCTURAL ANALYSIS OF MD-SIMULATED MATERIALS

Abstract

A new tessellation technique is applied to the structural analysis of the MD-simulated materials. The main point of the method is a suitable manipulation of the contracted simplices network. Algorithms for contraction of simplices network, as well as for radical tessellation, are presented. The contraction algorithms utilise the local atom arrangement recognition technique. An exemplary application of the new technique to MD-simulated nickel samples is described.