A New Methodology for Evaluating the Structural Similarity between Different Phases Using a Dimensionality Reduction Technique.

ABSTRACT: A new methodology for definitively evaluating the structural similarity between different phases in an impartial manner is proposed. This methodology utilizes a dimensionality reduction (DR) technique that was developed in the fields of machine learning and statistics. The basis of the proposed methodology is that the structural similarity between different phases can be evaluated by the geometrical similarity of pair and/or angular distribution functions that reflect the atomic-scale structure of each phase. The DR technique is used for the analysis of this geometrical similarity. In this study, the proposed methodology is applied to evaluate the similarity in the atomic-scale structure, as obtained from molecular dynamics simulations, between amorphous CaCO₃ and CaCO₃

SUBMITTER: Nada H 

PROVIDER: S-EPMC6642035 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature