Network topological model of reconstructive solid-state transformations.

ABSTRACT: Reconstructive solid-state transformations are followed by significant changes in the system of chemical bonds, i.e. in the topology of the substance. Understanding these mechanisms at the atomic level is crucial for proper explanation and prediction of chemical reactions and phase transitions in solids and, ultimately, for the design of new materials. Modeling of solid-state transitions by geometrical, molecular dynamics or quantum-mechanical methods does not account for topological transformations. As a result, the chemical nature of the transformation processes are overlooked, which limits the predictive power of the models. We propose a universal model based on network representation of extended structures, which treats any reorganization in the solid state as a network transformation.

SUBMITTER: Blatov VA 

PROVIDER: S-EPMC6461690 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature