A First-Principles Study on Defects in Zirconium Monoxide

A First-Principles Study on Defects in Zirconium Monoxide

Zirconium monoxide (ZrO) plays a key role in the water-side corrosion resistance of Zr alloys as cladding materials in nuclear reactors. This study investigates the behavior of intrinsic defects in ZrO through first-principles calculations, and the influence of main alloying elements (Cr, Fe, Nb and...

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Bibliographic Details
Main Authors:	Hanyu Shi, Zhixiao Liu, Dong Wang, Tianguo Wei, Yi Zhao
Format:	Article
Language:	English
Published:	MDPI AG 2025-04-01
Series:	Metals
Subjects:	ZrO defect formation defect migration first-principles approach
Online Access:	https://www.mdpi.com/2075-4701/15/4/449
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