Study on the microstructure strengthening mechanism of W-doped Fe-B alloy based on first principles

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter Pub Date : 2025-03-19 DOI:10.1016/j.physb.2025.417161

Maiping Yan , Kaizhi Gu , Dehong Lu , Xiaoli Shi , He Wei , Yehua Jiang , Jing Feng

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引用次数: 0

Abstract

This study uses first-principles calculations to explore the impact of W doping on the mechanical properties of Fe₂B in Fe-B alloys and the Fe/Fe₂B interface. The results show that W doping lowers the formation energy of Fe₂B from −5.8626 eV/atom to −6.9875 eV/atom for Fe₂W₆B₄, and the formation energy of the new phase W₂FeB₂ is −6.3862 eV/atom. W doping reduces the hardness of Fe₂B but significantly enhances its fracture toughness, increasing it from 2.5934 MPa m^1/2 for Fe₂B to 3.5729 MPa m^1/2 for FeW₇B₄ and 3.5370 MPa m^1/2 for W₂FeB₂. The Fe/Fe₂B interface exhibits stronger bonding than the Fe/W₂FeB₂ interface, and W doping further improves the interfacial bonding of the Fe/(Fe,W)₂B interface. Overall, W doping enhances the wear resistance of Fe-B alloys by improving both phase stability and interfacial bonding.

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来源期刊

Physica B-condensed Matter 物理-物理：凝聚态物理

CiteScore

4.90

自引率

7.10%

发文量

703

审稿时长

44 days

期刊介绍： Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work. Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas: -Magnetism -Materials physics -Nanostructures and nanomaterials -Optics and optical materials -Quantum materials -Semiconductors -Strongly correlated systems -Superconductivity -Surfaces and interfaces