Influence of Yttria Nanoclusters on the Void Nucleation in BCC Iron During Multi-Axial Tensile Deformation: A Molecular Dynamics Simulation

Wei, Zhenyu; Sun, Yongjie; Hu, Yeshang; Peng, Lei; Shi, Jingyi; Shi, Yifan; Chen, Shangming; Ma, Yiyi

doi:10.3390/cryst15050476

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Influence of Yttria Nanoclusters on the Void Nucleation in BCC Iron During Multi-Axial Tensile Deformation: A Molecular Dynamics Simulation

by

Zhenyu Wei

^1,2,

Yongjie Sun

^1,2,

Yeshang Hu

^1,2

,

Lei Peng

^1,2,*

,

Jingyi Shi

^1,2,*,

Yifan Shi

^1,2,

Shangming Chen

^1,2 and

Yiyi Ma

^1,2

¹

School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230027, China

²

State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026, China

^*

Authors to whom correspondence should be addressed.

Crystals 2025, 15(5), 476; https://doi.org/10.3390/cryst15050476

Submission received: 14 April 2025 / Revised: 14 May 2025 / Accepted: 15 May 2025 / Published: 18 May 2025

(This article belongs to the Section Crystalline Metals and Alloys)

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Abstract

Abstract: Oxide dispersion-strengthened (ODS) steels are among the most promising candidate structural materials for fusion and Generation-IV (Gen-IV) fission reactors, but the ductility of ODS steels is inferior to its strength properties. Therefore, we investigate void nucleation, considered as the first step of ductile damage in metal, using molecular dynamics simulations. Given that the materials are subjected to extremely complex stress states within the reactor, we present the void nucleation process of 1–4 nm Y₂O₃ nanoclusters in bcc iron during uniaxial, biaxial, and triaxial tensile deformation. We find that the void nucleation process is divided into two stages depending on whether the dislocations are emitted. Void nucleation occurs at smaller strain in biaxial and triaxial tensile deformation in comparation to uniaxial tensile deformation. Increasing the size of clusters results in a smaller strain for void nucleation. The influence of 1 nm clusters on the process of void nucleation is slight, and the void nucleation process of 1 nm cluster cases is similar to that of pure iron. In addition, void nucleation is affected by both stress and strain concentration around the clusters, and the voids grow first in the areas of high stress triaxiality.

Keywords: ODS steels; void nucleation; multi-axial tension; molecular dynamics

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MDPI and ACS Style

Wei, Z.; Sun, Y.; Hu, Y.; Peng, L.; Shi, J.; Shi, Y.; Chen, S.; Ma, Y. Influence of Yttria Nanoclusters on the Void Nucleation in BCC Iron During Multi-Axial Tensile Deformation: A Molecular Dynamics Simulation. Crystals 2025, 15, 476. https://doi.org/10.3390/cryst15050476

AMA Style

Wei Z, Sun Y, Hu Y, Peng L, Shi J, Shi Y, Chen S, Ma Y. Influence of Yttria Nanoclusters on the Void Nucleation in BCC Iron During Multi-Axial Tensile Deformation: A Molecular Dynamics Simulation. Crystals. 2025; 15(5):476. https://doi.org/10.3390/cryst15050476

Chicago/Turabian Style

Wei, Zhenyu, Yongjie Sun, Yeshang Hu, Lei Peng, Jingyi Shi, Yifan Shi, Shangming Chen, and Yiyi Ma. 2025. "Influence of Yttria Nanoclusters on the Void Nucleation in BCC Iron During Multi-Axial Tensile Deformation: A Molecular Dynamics Simulation" Crystals 15, no. 5: 476. https://doi.org/10.3390/cryst15050476

APA Style

Wei, Z., Sun, Y., Hu, Y., Peng, L., Shi, J., Shi, Y., Chen, S., & Ma, Y. (2025). Influence of Yttria Nanoclusters on the Void Nucleation in BCC Iron During Multi-Axial Tensile Deformation: A Molecular Dynamics Simulation. Crystals, 15(5), 476. https://doi.org/10.3390/cryst15050476

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Influence of Yttria Nanoclusters on the Void Nucleation in BCC Iron During Multi-Axial Tensile Deformation: A Molecular Dynamics Simulation

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