Authors
Volker L Deringer, Noam Bernstein, Gábor Csányi, Chiheb Ben Mahmoud, Michele Ceriotti, Mark Wilson, David A Drabold, Stephen R Elliott
Publication date
2021/1/7
Journal
Nature
Volume
589
Issue
7840
Pages
59-64
Publisher
Nature Publishing Group UK
Description
Structurally disordered materials pose fundamental questions, , –, including how different disordered phases (‘polyamorphs’) can coexist and transform from one phase to another, , , –. Amorphous silicon has been extensively studied; it forms a fourfold-coordinated, covalent network at ambient conditions and much-higher-coordinated, metallic phases under pressure, –. However, a detailed mechanistic understanding of the structural transitions in disordered silicon has been lacking, owing to the intrinsic limitations of even the most advanced experimental and computational techniques, for example, in terms of the system sizes accessible via simulation. Here we show how atomistic machine learning models trained on accurate quantum mechanical computations can help to describe liquid–amorphous and amorphous–amorphous transitions for a system of 100,000 atoms (ten-nanometre length scale), predicting …
Total citations
202120222023202448837460
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