Research on the Mechanism of Enhancing the Corrosion Resistance of T91 Steel with Alloying Elements(Cr, Ni, Mn, Cu) Based on First-Principles Calculations

YE Huaibo; SUN Kun; LI Liuliu; WU Bingjie

doi:10.7652/xjtuxb202409020

您当前的位置：

首页 >

文章列表页 >

Research on the Mechanism of Enhancing the Corrosion Resistance of T91 Steel with Alloying Elements(Cr, Ni, Mn, Cu) Based on First-Principles Calculations

更新时间：2025-07-28

- Research on the Mechanism of Enhancing the Corrosion Resistance of T91 Steel with Alloying Elements(Cr, Ni, Mn, Cu) Based on First-Principles Calculations
- Vol. 58, Issue 9, Pages: 205-212(2024)
- 作者机构：
  
  1. 西安交通大学金属材料强度国家重点实验室,西安,710049
  2. 中国核动力设计研究院,成都,610005
- 作者简介：
- 基金信息：
- DOI：10.7652/xjtuxb202409020
  CLC： TB31
- Online First：10 September 2024，
  
  Published：2024
- 稿件说明：
移动端阅览
YE Huaibo, SUN Kun, LI Liuliu, et al. Research on the Mechanism of Enhancing the Corrosion Resistance of T91 Steel with Alloying Elements(Cr, Ni, Mn, Cu) Based on First-Principles Calculations[J]. 2024, 58(9): 205-212.
DOI：

YE Huaibo, SUN Kun, LI Liuliu, et al. Research on the Mechanism of Enhancing the Corrosion Resistance of T91 Steel with Alloying Elements(Cr, Ni, Mn, Cu) Based on First-Principles Calculations[J]. 2024, 58(9): 205-212. DOI： 10.7652/xjtuxb202409020.

摘要

为解决核反应堆结构材料T91钢在铅铋合金液中耐腐蚀性低的问题

采用热力学模拟和第一性原理计算相结合的方法

在原子尺度上探究了合金元素Cr、Ni、Mn、Cu增强T91钢的耐腐蚀性能的机理。通过热力学模拟计算研究

确定了T91钢室温下的主要相成分为马氏体结构

搭建了4种第一性原理计算模型马氏体-铬模型、马氏体-镍模型、马氏体-锰模型以及马氏体-铜模型

并计算比较了电子结构以及电荷密度分布

发现合金元素与Fe原子之间形成金属键。通过差分电荷研究分析

发现Cr与Fe原子之间的金属键具有较强的共价键特性且结合最强

Ni与Fe原子之间的金属键也具有一定的共价键特性

但其结合弱于Cr、Cu和Mn原子次之。同时

计算了4种模型中合金元素与基底之间的结合能

发现马氏体-铬模型不仅能量最低

而且Cr与基底的结合很高

说明Cr原子能够提高T91钢的耐腐蚀性能。该研究可为合金元素Cr、Ni、Mn、Cu增强T91钢耐铅铋合金液腐蚀性能提供参考

同时也为新材料的开发以及性能预测提供一种新的研究方法。

Abstract

To address the problem of low corrosion resistance of T91 steel

a structural material used in nuclear reactors

in lead-bismuth alloy liquid

this paper employs a combination of thermodynamic simulation and first-principles calculations to investigate the mechanism of enhancing the corrosion resistance of T91 steel at the atomic scale with alloying elements Cr

Mn and Cu. Through thermodynamic simulation calculations research

the main phase composition of T91 steel at room temperature is determined to be martensite

and four first-principles calculation models

namely martensite-Cr

martensite-Ni

martensite-Mn

and martensite-Cu

are established and used to calculate and compare electronic structure and charge density distribution. It is found that a metallic bond is formed between the alloying elements and Fe atoms. Differential charge studies show that the metal bond between Cr and Fe atoms has strong covalent bond characteristics and the strongest bonding

while the metal bond between Ni and Fe atoms also has certain covalent bond characteristics

but its bonding is weaker than Cr

followed by Cu and Mn atoms. Additionally

the binding energy between the alloying elements and the substrate in the four models is calculated

with the martensite-Cr model exhibiting the lowest energy and a strong binding between Cr and the substrate. This effectively demonstrates that Cr atoms can improve the corrosion resistance of T91 steel. Overall

this study provides valuable insights for enhancing the corrosion resistance of T91 steel to lead-bismuth alloy using Cr

Mn and Cu

and also presents a novel research method for the development and performance prediction of new materials.

关键词

Keywords

references

SCHULENBERG T, CHENG Xu, STIEGLITZ R. Thermal-hydraulics of lead bismuth for accelerator driven systems [EB/OL].(2005-07-01)[2024-01-22]. https://www. osti.gov /etdeweb/biblio/20622077.

SAR F, MHIAOUI S, GASSER J G. Thermal conductivity of liquid lead-bismuth alloys, possible coolants for fourth generation spallation nuclear reactors [J]. Journal of Non-Crystalline Solids, 2007, 353(32/40): 3622-3627.

SOBOLEV V. Thermophysical properties of lead and lead-bismuth eutectic [J]. Journal of Nuclear Materials, 2007, 362(2/3): 235-247.

DOUBKOVÁ A, DI GABRIELE F, BRABEC P, et al. Corrosion behavior of steels in flowing lead-bismuth under abnormal conditions [J]. Journal of Nuclear Materials, 2008, 376(3): 260-264.

AIELLO A, AZZATI M, BENAMATI G, et al. Corrosion behaviour of stainless steels in flowing LBE at low and high oxygen concentration [J]. Journal of Nuclear Materials, 2004, 335(2): 169-173.

WEISENBURGER A, SCHROER C, JIANU A, et al. Long term corrosion on T91 and AISI1 316L steel in flowing lead alloy and corrosion protection barrier development: experiments and models [J]. Journal of Nuclear Materials, 2011, 415(3): 260-269.

MARTINELLI L, BALBAUD-CÉLÉRIER F, TERLAIN A, et al. Oxidation mechanism of a Fe-9Cr-1Mo steel by liquid Pb-Bi eutectic alloy: part Ⅰ [J]. Corrosion Science, 2008, 50(9): 2523-2536.

MARTINELLI L, BALBAUD-CÉLÉRIER F, TERLAIN A, et al. Oxidation mechanism of an Fe-9Cr-1Mo steel by liquid Pb-Bi eutectic alloy at 470 ℃: Part Ⅱ [J]. Corrosion Science, 2008, 50(9): 2537-2548.

MARTINELLI L, BALBAUD-CÉLÉRIER F, PICARD G, et al. Oxidation mechanism of a Fe-9Cr-1Mo steel by liquid Pb-Bi eutectic alloy: part Ⅲ [J]. Corrosion Science, 2008, 50(9): 2549-2559.

LIU Chao, SHEN Tielong, YAO Cunfeng, et al. Corrosion behavior of ferritic-martensitic steels SIMP and T91 in fast-flowing steam [J]. Corrosion Science, 2021, 187: 109474.

CHEN Lingzhi, XU Shuai, SCHROER C, et al. Comparison of corrosion behavior of T91, 9Cr and 9CrAl ODS steels in liquid Pb [J]. Materials, 2023, 16(6): 2295.

LIANG Zhiyuan, GUI Yong, WANG Yungang, et al. Corrosion performance of heat-resisting steels and alloys in supercritical carbon dioxide at 650 ℃ and 15 MPa [J]. Energy, 2019, 175: 345-352.

HALODOVÁ P, LORINÍK J, HOJNÁ A. Microstructural investigation of LME crack initiated in ferritic/martensitic steel T91 loaded in liquid Lead-Bismuth eutectic at 300 ℃ [J]. Materials, 2018, 12(1): 38.

PENG Yuquan, CHEN Taicheng, CHUNG T J, et al. Creep rupture of the simulated HAZ of T92 steel compared to that of a T91 steel [J]. Materials, 2017, 10(2): 139.

马韦刚, 邓平, 曹宇, 等. 316和T 91钢在液态铅铋合金中的腐蚀行为研究 [J]. 科学技术创新, 2023(9): 49-53.

MA Weigang, DENG Ping, CAO Yu, et al. Corrosion behavior of 316 and T91 steel in liquid lead-bismuth eutectic alloy [J]. Scientific and Technological Innovation, 2023(9): 49-53.

廖庆, 李炳生, 葛芳芳, 等. T91钢和SIMP钢表面AlOx涂层在600 ℃静态液态铅铋共晶中的稳定性和腐蚀行为 [J]. 物理学报, 2022, 71(15): 156103.

LIAO Qing, LI Bingsheng, GE Fangfang, et al. Stability and corrosion behavior of AlOx coating on T91 steel and SIMP steel in static liquid Pb-Bi eutectic at 600 ℃ [J]. Acta Physica Sinica, 2022, 71(15): 156103.

李洪, 雷敬, 陈胜, 等. 铜含量对改良型T91钢高温氧化行为的影响 [J]. 钢铁, 2021, 56(7): 123-128.

LI Hong, LEI Jing, CHEN Sheng, et al. Effect of Cu content on high temperature oxidation behavior of modified T91 steel [J]. Iron Steel, 2021, 56(7): 123-128.

刘捷, 甄琦, 赵灿军, 等. 铁在液态铅铋合金中腐蚀的分子动力学研究 [J]. 工程热物理学报, 2017, 38(3): 557-561.

LIU Jie, ZHEN Qi, ZHAO Canjun, et al. Corrosion study of iron in liquid lead-bismuth eutectic in accelerator driven system by molecular dynamics method [J]. Journal of Engineering Thermophysics, 2017, 38(3): 557-561.

KRESSE G, FURTHMÜLLER J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J]. Computational Materials Science, 1996, 6(1): 15-50.

KRESSE G. Ab initio molecular dynamics for liquid metals [J]. Journal of Non-Crystalline Solids, 1995, 192-193: 222-229.

KRESSE G, HAFNER J. Ab initio molecular dynamics for liquid metals [J]. Physical Review: B, 1993, 47(1): 558-561.

BLÖCHL P E. Projector augmented-wave method [J]. Physical Review: B, 1994, 50(24): 17953-17979.

PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple [J]. Physical Review Letters, 1996, 77(18): 3865-3868.

李雪洁, 孙琨, 陈诚, 等.(Ti/Zr/Hf/Sn/W)NbMoTaV高熵合金性能第一性原理计算分析方法 [J]. 西安交通大学学报, 2022, 56(3): 180-186.

LI Xuejie, SUN Kun, CHEN Cheng, et al. Investigation on properties of(Ti/Zr/Hf/Sn/W)NbMoTaV high-entropy alloys using first-principles calculation and analysis method [J]. Journal of Xi'an Jiaotong University, 2022, 56(3): 180-186.

田书建. T91和15-15Ti钢在500 ℃液态铅铋合金氧控条件下腐蚀行为与机理研究 [D]. 合肥: 中国科学技术大学, 2016.

王坤, 乔英杰, 张晓红, 等. 理想拉伸/剪切应变对U3Si2化学键键长及电荷密度分布影响的第一性原理研究 [J]. 物理学报, 2022, 71(22): 227102.

WANG Kun, QIAO Yingjie, ZHANG Xiaohong, et al. First-principles study of effect of ideal tensile/shear strain on chemical bond length and charge density distribution of U3Si2 [J]. Acta Physica Sinica, 2022, 71(22): 227102.

刘学杰, 张亮. 过渡金属氮化物的结合能第一原理计算 [J]. 金属世界, 2009(S1): 11-14.

LIU Xuejie, ZHANG Liang. Cohesive energies of the transition metal nitride calculated by first-principles method [J]. Metal World, 2009(S1): 11-14.

Views

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

Mechanism and Optimal Control Strategy for Hysteresis in Rapid Dehumidification Response of Indirect Thermal Systems in Electric Vehicles

Diffusion Characteristics and Influencing Factors in Case of Hydrogen Leakage from Fuel Cell Vehicles Running in Tunnels

Turbulent Kinetic Energy Dissipation Mechanism of Supercritical Carbon Dioxide Leakage Flow in a Scallop Bionic Seal Cavity

Energy Efficiency Optimization of the Cryogenic Air Separation Process for Electronic-Grade Ultra Pure Nitrogen

Study on the Thermodynamic Properties in the Anomalous Region of Supercritical Water

Related Author

No data

Related Institution

No data

⁰