First-principles study of Zr–N crystalline phases: phase stability, electronic and mechanical properties

Using a variable-composition ab initio evolutionary algorithm, we investigate stability of various Zr–N compounds. Besides the known ZrN and Zr 3 N 4 , new candidate structures with Zr : N ratios of 2 : 1, 4 : 3, 6 : 5, 8 : 7, 15 : 16, 7 : 8 and 4 : 5 are found to be ground-state configurations, whi...

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Bibliographic Details

Published in:	RSC advances Vol. 7; no. 8; pp. 4697 - 4703
Main Authors:	Yu, Shuyin, Zeng, Qingfeng, Oganov, Artem R., Frapper, Gilles, Huang, Bowen, Niu, Haiyang, Zhang, Litong
Format:	Journal Article
Language:	English
Published:	Royal Society of Chemistry 01.01.2017
Subjects:	algorithms Catalysis chemical bonding Chemical Sciences energy mechanical properties modulus of elasticity nitrides nitrogen zirconium
ISSN:	2046-2069, 2046-2069
Online Access:	Get full text
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