Determining ground states of alloy by a symmetry-based classification

Reducing the number of candidate structures is crucial to improve the efficiency of global optimization. Herein, we demonstrate that the generalized Hamiltonian can be described by the atom classification model (ACM) based on symmetry, generating competent candidates for the first-principles calcula...

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Veröffentlicht in:	arXiv.org 2022-01
Hauptverfasser:	Cen, Yu-Jie, He, Chang-chun, Qiu, Shao-Bin, Zhao, Yu-Jun, Yang, Xiao-Bao
Format:	Artikel
Sprache:	eng
Schlagworte:	Classification Convexity First principles Free energy Global optimization Ground state Heat of formation Iridium Osmium Palladium Physics - Materials Science Ruthenium Silver Structural stability Symmetry
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