Learning structure-property relationship in crystalline materials: A study of lanthanide–transition metal alloys

We have developed a descriptor named Orbital Field Matrix (OFM) for representing material structures in datasets of multi-element materials. The descriptor is based on the information regarding atomic valence shell electrons and their coordination. In this work, we develop an extension of OFM called...

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Veröffentlicht in:	The Journal of chemical physics 2018-05, Vol.148 (20), p.204106-204106
Hauptverfasser:	Pham, Tien-Lam, Nguyen, Nguyen-Duong, Nguyen, Van-Doan, Kino, Hiori, Miyake, Takashi, Dam, Hieu-Chi
Format:	Artikel
Sprache:	eng
Schlagworte:	Alloy development Crystal structure Crystallinity Energy of formation First principles Free energy Heat of formation Machine learning Magnetic moments Material properties Physical properties Physics Rare earth alloys Representations Transition metal alloys
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