Pressure tuned incommensurability and guest structure transition in compressed scandium from machine learning atomic simulation

Scandium (Sc) is the lightest non-main-group element and transforms to a host-guest (H-G) incommensurate structure under gigapascal (GPa) pressures. While the host structure is stable over a wide pressure range, the guest structure may exist in multiple forms, featuring different incommensurate rati...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2022-03, Vol.24 (11), p.77-713
Hauptverfasser:	Zhu, Sheng-cai, Huang, Zhen-bo, Hu, Qingyang, Xu, Liang
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Global optimization Machine learning Neural networks Phase transitions Potential energy Scandium Solid phases
Online-Zugang:	Volltext
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