Quantifying chemical structure and machine-learned atomic energies in amorphous and liquid silicon

Journal article

Amorphous materials are being described by increasingly powerful computer simulations, but new approaches are still needed to fully understand their intricate atomic structures. Here, we show how machine‐learning‐based techniques can give new, quantitative chemical insight into the atomic‐scale structure of amorphous silicon (α‐Si). We combine a quantitative description of the nearest‐ and next‐nearest‐neighbor structure with a quantitative description of local stability. The analysis is applied to an ensemble of α‐Si networks in which we tailor the degree of ordering by varying the quench rates down to 10¹⁰ K s⁻¹. Our approach associates coordination defects in α‐Siwith distinct stability regions and it has also been applied to liquid Si, where it traces a clear‐cut transition in local energies during vitrification. The method is straightforward and inexpensive to apply, and therefore expected to have more general significance for developing a quantitative understanding of liquid and amorphous states of matter.

Authors: Bernstein, N; Bhattarai, B; Csányi, G; Drabold, DA; Elliott, SR

• Alternative title: Communication
• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: Wiley
• Journal: Angewandte Chemie International Edition
• Volume: 58
• Issue: 21
• Pages: 7057-7061
• Publication date: 2019-04-17
• Acceptance date: 2019-02-28
• DOI: 10.1002/anie.201902625
• EISSN: 1521-3773
• ISSN: 1433-7851
• Pmid: 30835962
• Language: English
• Keywords: machine learning; continuous random networks; amorphous materials; silicon; computational chemistry