合金元素(Cr、Ni、Mn、Cu)增强T91钢耐蚀性机理的第一性原理计算研究

叶怀波; 孙琨; 李六六; 吴冰洁

doi:10.7652/xjtuxb202409020

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合金元素(Cr、Ni、Mn、Cu)增强T91钢耐蚀性机理的第一性原理计算研究

—————————————————————— | 更新时间：2025-07-28

- 合金元素(Cr、Ni、Mn、Cu)增强T91钢耐蚀性机理的第一性原理计算研究
- Research on the Mechanism of Enhancing the Corrosion Resistance of T91 Steel with Alloying Elements(Cr, Ni, Mn, Cu) Based on First-Principles Calculations
- 西安交通大学学报 2024年58卷第9期页码：205-212
- 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：
  
  : 2024-02-02。作者简介: 叶怀波(1999—),男,硕士生
  孙琨(通信作者),男,教授,博士生导师。基金项目: 国家自然科学基金资助项目(52075417)
- 基金信息：
  
  : 2024-02-02。作者简介: 叶怀波(1999—),男,硕士生;孙琨(通信作者),男,教授,博士生导师。基金项目: 国家自然科学基金资助项目(52075417)
- DOI：10.7652/xjtuxb202409020
  中图分类号： TB31
- 网络首发：2024-09-10，
  
  纸质出版：2024
- 稿件说明：
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叶怀波, 孙琨, 李六六, 等. 合金元素(Cr、Ni、Mn、Cu)增强T91钢耐蚀性机理的第一性原理计算研究[J]. 西安交通大学学报, 2024,58(9):205-212.

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.
叶怀波, 孙琨, 李六六, 等. 合金元素(Cr、Ni、Mn、Cu)增强T91钢耐蚀性机理的第一性原理计算研究[J]. 西安交通大学学报, 2024,58(9):205-212. DOI： 10.7652/xjtuxb202409020.

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

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