Effect of solute Ce,Mn,and Si on mechanical properties of silicon steel:insights from DFT calculations  

作　　者：Xiang-jun Liu Ji-chun Yang Hui-ping Ren Xiao-bin Jia Ming-yi Zhang Chang-qiao Yang 

机构地区：[1]School of Materials and Metallurgy,Inner Mongolia University of Science and Technology,Baotou 014010,Inner Mongolia,China [2]Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resource,Inner Mongolia University of Science and Technology,Baotou 014010,Inner Mongolia,China [3]Inner Mongolia North Heavy Industries Group Co.,Ltd.,Baotou 014010,Inner Mongolia,China [4]Inner Mongolia Metal Material Research Institute,Baotou 014010,Inner Mongolia,China

出　　处：《Journal of Iron and Steel Research International》2024年第3期700-709,共10页

基　　金：supported by National Natural Science Foundation of China(No.52204364);China Postdoctoral Science Foundation(No.2021MD703850);Central Guidance on Local Science and Technology Development Fund Projects of Inner Mongolia Autonomous Region(No.2022ZY0090);Basic Scientific Research Business Expenses of Colleges and Universities in Inner Mongolia Autonomous Region(2023QNJS011).

摘　　要：The influence of solute Ce,Mn,and Si on the mechanical properties of silicon steel was investigated by first-principles calculation.Ce,Mn,and Si can all be solubilized in Fe matrix.Ce significantly reduces the incompressibility and rigidity of the system but also significantly improves the toughness and machinability.The effect of Mn on mechanical properties of the system is not obvious.Si has a significant effect on the improvement in incompressibility and rigidity but a limited effect on the improvement in toughness and machinability.The metallic bond strength of Fe-Ce,Fe-Mn,and Fe-Si doped systems is weaker than that of the pure Fe system,which can be used to explain the reduction in the incompressibility and rigidity of these doped systems.The relatively high electron cloud density in the doped system may be responsible for the increase in toughness.

关 键 词：Silicon steel Rare earth First-principles calculation Elastic modulus Electronic structure 

分 类 号：TG142[一般工业技术—材料科学与工程]