材料科学技术(英文版)2024，Vol.189Issue(22) ：247-261.DOI:10.1016/j.jmst.2024.01.005

First-principle study on the segregation and strengthening behavior of solute elements at grain boundary in BCC iron

Feiyang Wang Hong-Hui Wu Xiaoye Zhou Penghui Bai Chunlei Shang Shuize Wang Guilin Wu Junheng Gao Haitao Zhao Chaolei Zhang Xinping Mao
材料科学技术(英文版)2024，Vol.189Issue(22) ：247-261.DOI:10.1016/j.jmst.2024.01.005
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  • 万方数据

First-principle study on the segregation and strengthening behavior of solute elements at grain boundary in BCC iron

Feiyang Wang 1Hong-Hui Wu 2Xiaoye Zhou 3Penghui Bai 1Chunlei Shang 1Shuize Wang 4Guilin Wu 4Junheng Gao 4Haitao Zhao 4Chaolei Zhang 4Xinping Mao4
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作者信息

  • 1. Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Carbon Neutrality, University of Science and Technology Beijing, Beijing 100083, China
  • 2. Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Carbon Neutrality, University of Science and Technology Beijing, Beijing 100083, China;Institute of Steel Sustainable Technology, Liaoning Academy of Materials, Shenyang 110004, China;Institute of Materials Intelligent Technology, Liaoning Academy of Materials, Shenyang 110004, China
  • 3. Institute of Materials Intelligent Technology,Liaoning Academy of Materials,Shenyang 110004,China;Department of Materials Science and Engineering,Shenzhen MSU-BIT University,Shenzhen 518172,China
  • 4. Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Carbon Neutrality, University of Science and Technology Beijing, Beijing 100083, China;Institute of Steel Sustainable Technology, Liaoning Academy of Materials, Shenyang 110004, China
  • 折叠

Abstract

Grain boundary(GB)significantly influences the mechanical properties of metal structural materials,yet the effect of solutes on GB modification and the underlying atomic mechanisms of solute segregation and strengthening in iron-based alloys remain insufficiently explored.To address this research gap,we conducted a comprehensive investigation into the segregation and strengthening effect of 33 commonly occurring solutes in iron-based alloys,with a specific focus on the body-centered cubic(BCC)iron Σ5(310)GB,utilizing first-principle calculations.Our findings reveal a negative linear correlation between solute segregation energy and atomic radius,highlighting the crucial role of atomic radius and electronic structure in determining GB strength.Moreover,through analyzing the relationship between strength-ening energy and segregation energy,it was found that the elements Ni,Co,Ti,V,Mn,Nb,Cr,Mo,W,and Re are significant enhancers of GB strength upon segregation.This study aims to provide theoretical guidance for selecting optimal doping elements in BCC iron-based alloys.

Key words

Grain boundary/Iron-based alloys/First-principle calculations/Segregation energy/Strengthening energy

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基金项目

National Natural Science Foundation of China(52122408)

National Natural Science Foundation of China(52071023)

National Natural Science Foundation of China(52101019)

National Natural Science Foundation of China(52293391)

National Natural Science Foundation of China(51901013)

Fundamental Research Funds for the Central Universities(University of Science and Technology Beijing)(06500135)

Fundamental Research Funds for the Central Universities(University of Science and Technology Beijing)(FRF-TP-2021-04C1)

出版年

2024
材料科学技术(英文版)
中国金属学会 中国材料研究学会 中国科学院金属研究所

材料科学技术(英文版)

CSTPCDCSCD
影响因子：0.657
ISSN：1005-0302
参考文献量55
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