First-Principles Calculations of the Effect of Ni Clusters on the Formation and Growth of MnNiSi Clusters in α-Fe

doi:10.11900/0412.1961.2025.00304

Acta Metall Sin DOI: 10.11900/0412.1961.2025.00304

LI, Pei-Yao, Lv, Shasha

1 Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing10084, China
2 School of Materials Science and Engineering, Tsinghua University, Beijing10084, China
3 College of Nuclear Science and Technology, Beijing Normal University, Beijing10875, China

Cite this article:

LI, Pei-Yao, Lv, Shasha. First-Principles Calculations of the Effect of Ni Clusters on the Formation and Growth of MnNiSi Clusters in α-Fe. Acta Metall Sin, 0, (): 0-.

Download:

PDF(933KB)
Export: BibTeX | EndNote (RIS)

Abstract No unified and definitive theory exists regarding the formation mechanism of MnNiSi clusters, a type of irradiation damage defect in reactor pressure vessel (RPV) steel. However, experiments have shown that Ni has a substantial impact on the nucleation of these clusters. Thus, to investigate the role of Ni clusters in the formation mechanism of MnNiSi clusters in RPV steels, this study employed first-principles simulations using VASP software. The simulations calculated the capture ability of close-packed Ni₃ and planar Ni₄ clusters, acting as nucleation cores, toward solute atoms, vacancies, or dumbbells. The nucleation pathways following their combination were also calculated. The results indicated that both Ni₃ and Ni₄ clusters could serve as nucleation cores for MnNiSi clusters. The Ni₃ cluster could stably bind with a Si atom or a vacancy, whereas the Ni₄ cluster could stably bind with a Mn atom, a Si atom, or a vacancy. Specifically, when considering only solute atom capture, the nucleation pathway of the Ni₃ cluster could grow into part of the γ₂ phase structure, whereas that of the Ni₄ cluster could grow into part of the G phase structure. When incorporating dumbbell and vacancy interactions, the Ni₄ cluster could nucleate and grow into multiple distinct phase structures, including the G phase.

Key words: first-principles calculation solute clusters reactor pressure vessel steel nucleation mechanism

Received: 30 September 2025

Fund: National Natural Science Foundation of China(No. U23B2096); National Natural Science Foundation of China(No.12475278)

	Service

	E-mail this article
	Add to citation manager
	E-mail Alert
	RSS
	（）
	Articles by authors
	LI, Pei-Yao

	Lv, Shasha

URL:

https://www.ams.org.cn/EN/10.11900/0412.1961.2025.00304 OR https://www.ams.org.cn/EN/Y0/V/I/0

[1]	BAO Ergen, WANG Jiantao, XU Wenjing, MA Hui, CHEN Xing-qiu. First-Principles Study on the Influence of Alloying Elements on the Dissolution and Diffusion of Hydrogen Atoms in α-Fe[J]. 金属学报, 2026, 62(3): 489-496.
[2]	MENG Xianglong, LIU Ruiliang, Li D. Y.. First Principles Study on the Precipitation and Properties of Carbides in the Surface Carburized Layer of Tantalum Alloys[J]. 金属学报, 2025, 61(5): 797-808.
[3]	LUO Liewen, WANG Mingyang, GAO Zhiming, XIA Dahai, DENG Yida, HU Wenbin. Atomic-Scale Interaction Mechanism of Hydrogen Trapping at Grain Boundaries in High-Strength Aluminum Alloys[J]. 金属学报, 2025, 61(11): 1747-1757.
[4]	ZHOU Yanyu, LI Jiangxu, LIU Chen, LAI Junwen, GAO Qiang, MA Hui, SUN Yan, CHEN Xingqiu. First-Principles Study of Projected Berry Phase and Hydrogen Evolution Catalysis in Pt₇Sb[J]. 金属学报, 2024, 60(6): 837-847.
[5]	YANG Jinhan, YAN Haile, LIU Haoxuan, ZHAO Ying, YANG Yiqiao, ZHAO Xiang, ZUO Liang. Phase Stability, Magnetism, and Mechanical Properties of A₂BTi: First-Principles Calculations and Experimental Studies[J]. 金属学报, 2024, 60(12): 1701-1709.
[6]	ZHAO Jinbin, WANG Jiantao, HE Dongchang, LI Junlin, SUN Yan, CHEN Xing-Qiu, LIU Peitao. Machine Learning Model for Predicting the Critical Transition Temperature of Hydride Superconductors[J]. 金属学报, 2024, 60(10): 1418-1428.
[7]	WANG Shuo, WANG Junsheng. Structural Evolution and Stability of the δ′/θ′/δ′ Composite Precipitate in Al-Li Alloys: A First-Principles Study[J]. 金属学报, 2022, 58(10): 1325-1333.
[8]	ZHAO Yuhong, JING Jianhui, CHEN Liwen, XU Fanghong, HOU Hua. Current Research Status of Interface of Ceramic-Metal Laminated Composite Material for Armor Protection[J]. 金属学报, 2021, 57(9): 1107-1125.
[9]	ZHANG Haijun, QIU Shi, SUN Zhimei, HU Qingmiao, YANG Rui. First-Principles Study on Free Energy and Elastic Properties of Disordered β-Ti₁_-_xNb_x Alloy: Comparison Between SQS and CPA[J]. 金属学报, 2020, 56(9): 1304-1312.
[10]	Jing BAI, Shaofeng SHI, Jinlong WANG, Shuai WANG, Xiang ZHAO. First-Principles Calculations of Phase Stability and Magnetic Properties of Ni-Mn-Ga-Ti FerromagneticShape Memory Alloys[J]. 金属学报, 2019, 55(3): 369-375.
[11]	Caihong DONG, Yongli LIU, Yang QI. Effect of Thickness on the Surface and Electronic Properties of Bi Film[J]. 金属学报, 2018, 54(6): 935-942.
[12]	Tianci ZHANG, Haitao WANG, Zhengcao LI, Henk SCHUT, Zhengming ZHANG, Ming HE, Yuliang SUN. Positron Annihilation Investigation of Embrittlement Behavior in Chinese RPV Steels after Fe-Ion Irradiation[J]. 金属学报, 2018, 54(4): 512-518.
[13]	Yuchao FENG, Weiwei XING, Shoulong WANG, Xingqiu CHEN, Dianzhong LI, Yiyi LI. First-Principles Study of Hydrogen Behaviors at Oxide/Ferrite Interface in ODS Steels[J]. 金属学报, 2018, 54(2): 325-338.
[14]	ZHANG Xudong, WANG Shaoqing. FIRST-PRINCIPLES INVESTIGATION OF THE THERMODYNAMICS PROPERTIES OF Al₃Sc AND Al₃Zr INTERMETALLICS[J]. 金属学报, 2013, 29(4): 501-505.
[15]	MAO Pingli, YU Bo, LIU Zheng, WANG Feng, JU Yang. FIRST-PRINCIPLES CALCULATION OF ELECTRONIC STRUCTURE AND ELASTIC PROPERTY OF AB₂TYPE INTERMETALLICS IN Mg-Zn-Ca ALLOY[J]. 金属学报, 2013, 49(10): 1227-1233.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Shared

Discussed