Disentangling the oxidation mechanisms of high-entropy carbonitrides

Yalin Li; Yong Wang; Nan Lin; Shijun Zhao; Zhenggang Wu

doi:10.1016/j.corsci.2025.112850

Disentangling the oxidation mechanisms of high-entropy carbonitrides

Yalin Li
, Yong Wang
, Nan Lin
, Shijun Zhao^*
, Zhenggang Wu^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

8 Citations (Scopus)

4 Downloads (CityUHK Scholars)

Abstract

In this work, we aim to mechanistically understand the effects of nitrogen incorporation on the intricate oxidation mechanisms of (HfNbTaZr)(CN) high-entropy carbonitride (HECN). Theoretical calculations reveal that introducing nitrogen enhances the inherent oxygen affinity of Nb and Ta within (HfNbTaZr)(CN). Furthermore, (HfNbTaZr)(CN) demonstrates accelerated oxidation dynamics compared to (HfNbTaZr)C, as evidenced by ab initio molecular dynamics (AIMD) simulations. Building upon the elucidated oxidation mechanism, we propose an experimentally validated nitrogen regulation strategy to bolster the oxidation tolerance, which involves reducing or eliminating nitrogen in HECNs containing Nb and Ta whereas increasing nitrogen for NbTa-free multicomponent transition metal carbides (MTMCs). © 2025 Elsevier Ltd

Original language	English
Article number	112850
Journal	Corrosion Science
Volume	249
Online published	7 Mar 2025
DOIs	https://doi.org/10.1016/j.corsci.2025.112850
Publication status	Published - Jun 2025

Funding

This work was supported by the Shenzhen Basic Research Program (JCYJ20230807114959029), the Research Grant Council of Hong Kong (No. 11205224), Key Program of National Natural Science of Hunan province (2024JJ3011), Hunan Province's Key Research and Development Project (2023GK2091), Hunan Province's Major Scientific and technological breakthroughs "Revealing the List and Taking Command" Project (2023ZJ1050), National Natural Science Foundation of China (52271145). The computational time provided by the CityU Burgundy Supercomputer is highly acknowledged.

Research Keywords

High-entropy carbides
High-entropy carbonitrides
Oxidation resistance
Oxygen adsorption

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This full text is made available under CC-BY-NC-ND 4.0. https://creativecommons.org/licenses/by-nc-nd/4.0/

RGC Funding Information

RGC-funded

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10.1016/j.corsci.2025.112850

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@article{00dd36fde299422b9d765ca4517006d6,

title = "Disentangling the oxidation mechanisms of high-entropy carbonitrides",

abstract = "In this work, we aim to mechanistically understand the effects of nitrogen incorporation on the intricate oxidation mechanisms of (HfNbTaZr)(CN) high-entropy carbonitride (HECN). Theoretical calculations reveal that introducing nitrogen enhances the inherent oxygen affinity of Nb and Ta within (HfNbTaZr)(CN). Furthermore, (HfNbTaZr)(CN) demonstrates accelerated oxidation dynamics compared to (HfNbTaZr)C, as evidenced by ab initio molecular dynamics (AIMD) simulations. Building upon the elucidated oxidation mechanism, we propose an experimentally validated nitrogen regulation strategy to bolster the oxidation tolerance, which involves reducing or eliminating nitrogen in HECNs containing Nb and Ta whereas increasing nitrogen for NbTa-free multicomponent transition metal carbides (MTMCs). {\textcopyright} 2025 Elsevier Ltd",

keywords = "High-entropy carbides, High-entropy carbonitrides, Oxidation resistance, Oxygen adsorption",

author = "Yalin Li and Yong Wang and Nan Lin and Shijun Zhao and Zhenggang Wu",

year = "2025",

month = jun,

doi = "10.1016/j.corsci.2025.112850",

language = "English",

volume = "249",

journal = "Corrosion Science",

issn = "0010-938X",

publisher = "Elsevier Ltd.",

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TY - JOUR

T1 - Disentangling the oxidation mechanisms of high-entropy carbonitrides

AU - Li, Yalin

AU - Wang, Yong

AU - Lin, Nan

AU - Zhao, Shijun

AU - Wu, Zhenggang

PY - 2025/6

Y1 - 2025/6

N2 - In this work, we aim to mechanistically understand the effects of nitrogen incorporation on the intricate oxidation mechanisms of (HfNbTaZr)(CN) high-entropy carbonitride (HECN). Theoretical calculations reveal that introducing nitrogen enhances the inherent oxygen affinity of Nb and Ta within (HfNbTaZr)(CN). Furthermore, (HfNbTaZr)(CN) demonstrates accelerated oxidation dynamics compared to (HfNbTaZr)C, as evidenced by ab initio molecular dynamics (AIMD) simulations. Building upon the elucidated oxidation mechanism, we propose an experimentally validated nitrogen regulation strategy to bolster the oxidation tolerance, which involves reducing or eliminating nitrogen in HECNs containing Nb and Ta whereas increasing nitrogen for NbTa-free multicomponent transition metal carbides (MTMCs). © 2025 Elsevier Ltd

AB - In this work, we aim to mechanistically understand the effects of nitrogen incorporation on the intricate oxidation mechanisms of (HfNbTaZr)(CN) high-entropy carbonitride (HECN). Theoretical calculations reveal that introducing nitrogen enhances the inherent oxygen affinity of Nb and Ta within (HfNbTaZr)(CN). Furthermore, (HfNbTaZr)(CN) demonstrates accelerated oxidation dynamics compared to (HfNbTaZr)C, as evidenced by ab initio molecular dynamics (AIMD) simulations. Building upon the elucidated oxidation mechanism, we propose an experimentally validated nitrogen regulation strategy to bolster the oxidation tolerance, which involves reducing or eliminating nitrogen in HECNs containing Nb and Ta whereas increasing nitrogen for NbTa-free multicomponent transition metal carbides (MTMCs). © 2025 Elsevier Ltd

KW - High-entropy carbides

KW - High-entropy carbonitrides

KW - Oxidation resistance

KW - Oxygen adsorption

UR - https://www.scopus.com/pages/publications/86000137414

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-86000137414&origin=recordpage

U2 - 10.1016/j.corsci.2025.112850

DO - 10.1016/j.corsci.2025.112850

M3 - RGC 21 - Publication in refereed journal

SN - 0010-938X

VL - 249

JO - Corrosion Science

JF - Corrosion Science

M1 - 112850

ER -

Disentangling the oxidation mechanisms of high-entropy carbonitrides

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Research Keywords

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GRF: Designing Irradiation-Resistant Concentrated Solid Solution Alloys by Tunning Lattice Distortion

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Disentangling the oxidation mechanisms of high-entropy carbonitrides

Abstract

Funding

Research Keywords

Publisher's Copyright Statement

RGC Funding Information

Access Output

Other Access Options

Permanent Link

Other Files and Links

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GRF: Designing Irradiation-Resistant Concentrated Solid Solution Alloys by Tunning Lattice Distortion

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