Issue 19, 2018

Predicting mechanical properties of crystalline materials through topological analysis

Abstract

With the aim to develop simple, programmatically generated, topology-based descriptors of crystal structures for application to mechanical properties prediction methods, we have developed a new geometric analysis protocol using the CSD Python API. By scanning a crystal structure for Miller planes with the least physical impediment to translational slipping, we are able to predict plausible slip planes for a crystal structure – a feature shown to correlate strongly with tabletability. A simple, automatic hydrogen-bond network dimensionality analysis method has also been developed which, when used in conjunction with the slip plane analysis, can detect whether the proposed slip plane is bridged by hydrogen bonding interactions. These methods are combined with other calculated topological features into a set of crystal structure descriptors, which provide a fast, qualitative way to describe the aspect of crystal plasticity that results from packing geometry. While intended for use in conjunction with other methods, these descriptors alone are shown to correctly predict the relative tabletability measured for multiple drug systems.

Graphical abstract: Predicting mechanical properties of crystalline materials through topological analysis

Supplementary files

Article information

Article type
Paper
Submitted
23 mar 2018
Accepted
17 abr 2018
First published
20 abr 2018

CrystEngComm, 2018,20, 2698-2704

Predicting mechanical properties of crystalline materials through topological analysis

M. J. Bryant, A. G. P. Maloney and R. A. Sykes, CrystEngComm, 2018, 20, 2698 DOI: 10.1039/C8CE00454D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements