A detailed study of the substitution mechanism for improved zinc-borate: High-performance and its crystal structure variation

The substitution properties of Mn2+ to Zn2+ for Zn3B2O6 ceramic was probed at the atomic scale using the first principle calculation, involving the bond properties, electron density, and formation energy. All samples were synthesized through the solid–state reaction method, and the variation of macr...

Full description

Bibliographic Details
Main Authors: Rui Peng, Yuanxun Li, Hua Su, Yongcheng Lu, Chengyong Yu, Guoliang Yu, Mingyang Gao, Hai Wang
Format: Article
Language:English
Published: Elsevier 2021-05-01
Series:Journal of Materials Research and Technology
Subjects:
DFT
Online Access:http://www.sciencedirect.com/science/article/pii/S2238785421003136