VASE: A High-Entropy Alloy Short-Range Order Structural Descriptor for Machine Learning

The short-range order (SRO) structure in high-entropy alloys (HEAs) is closely associated with many properties, which can be studied through density functional theory (DFT) calculations. Atomic-scale modeling and calculations require substantial computational resources, and machine learning can prov...

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Veröffentlicht in:	Journal of chemical theory and computation 2024-12, Vol.20 (24), p.11082-11092
Hauptverfasser:	Liu, Jiaheng, Wang, Pengbo, Luan, Jun, Chen, Junwei, Cai, Pengcheng, Chen, Jianhua, Lu, Xionggang, Fan, Yunying, Yu, Zhigang, Chou, Kuochih
Format:	Artikel
Sprache:	eng
Schlagworte:	Structure Prediction
Online-Zugang:	Volltext
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