Predication of novel ordered phases in Cu-Be system at ambient pressure: Crystal structures, electronic properties, and alloying mechanism

Predication of novel ordered phases in Cu-Be system at ambient pressure: Crystal structures, electronic properties, and alloying mechanism

The crystal and electronic structures determine a material's physical and chemical properties. Here, using particle swarm optimization method and first-principles calculations, we conducted a systematically investigation on the ordered CuxBey alloys. Two novel stable phase CuxBey (P4¯m2-CuBe3,...

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Bibliographic Details
Main Authors: Leilei Zhang, Baocheng Yang, Dan Wang, Jinlong Li, Xiaozhen Yan, Ruipeng Hou, Gaoliang Fu, Xiangyu Meng, Li Sun, Jiao Yu, Hua Y. Geng
Format: Article
Language:English
Published: Elsevier 2024-03-01
Series:Results in Physics
Subjects:
CuxBey alloy
Ordered phases
Electrons transfer
Alloying mechanism
First-principles calculations
Online Access:http://www.sciencedirect.com/science/article/pii/S2211379724002109

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http://www.sciencedirect.com/science/article/pii/S2211379724002109

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