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

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

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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.

Grain boundaryIron-based alloysFirst-principle calculationsSegregation energyStrengthening energy

Feiyang Wang、Hong-Hui Wu、Xiaoye Zhou、Penghui Bai、Chunlei Shang、Shuize Wang、Guilin Wu、Junheng Gao、Haitao Zhao、Chaolei Zhang、Xinping Mao

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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

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

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National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaFundamental Research Funds for the Central Universities(University of Science and Technology Beijing)Fundamental Research Funds for the Central Universities(University of Science and Technology Beijing)

521224085207102352101019522933915190101306500135FRF-TP-2021-04C1

2024

10.1016/j.jmst.2024.01.005

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)

CSTPCD
影响因子：0.657
ISSN：1005-0302
年,卷(期)：2024.189(22)