Revealing structural changes at glass transition via radial distribution functions.
File(s)Manuscript R2.pdf (1.2 MB)
Accepted version
Author(s)
Ojovan, Michael I
Louzguine-Luzgin, Dmitri V
Type
Journal Article
Abstract
Transformation of glasses into liquids is discussed in terms of configuron (broken chemical bond or transformation of an atom from one to another atomic shell) percolation theory with structural changes caused. The first sharp diffraction minimum (FSDM) in the pair distribution function (PDF) is shown to contain information on structural changes in amorphous materials at the glass transition temperature (Tg). A method to determine the glass transition temperature is proposed based on allocating Tg to the temperature when a sharp kink in FSDM occurs. The method proposed is more sensitive compared with empirical criterion of Wendt-Abraham; e.g., for amorphous Ni the kink that determines Tg is almost twice sharper. Connection between the kink in fictive temperature behavior of PDF and Wendt-Abraham criterion is discussed.
Date Issued
2020-04-16
Date Acceptance
2020-03-01
Citation
The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter, 2020, 124 (15), pp.3186-3194
ISSN
1520-5207
Publisher
American Chemical Society
Start Page
3186
End Page
3194
Journal / Book Title
The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter
Volume
124
Issue
15
Copyright Statement
© 2020 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry B, after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcb.0c00214
Identifier
https://www.ncbi.nlm.nih.gov/pubmed/32216350
Subjects
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Publication Status
Published
Coverage Spatial
United States
Date Publish Online
2020-03-27