Alloyed cementite (Fe–Ni–Cr)3C: structure and hyperfine field from DFT calculations and experimental comparison

IF 1.5 4区地球科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Physics and Chemistry of Minerals Pub Date : 2026-03-03 DOI:10.1007/s00269-026-01340-4

L. V. Dobysheva

引用次数: 0

Abstract

The alloying elements introduced into carbon steel to enhance its mechanical properties also diffuse into cementite (Fe₃C) particles, modifying their characteristics and thereby influencing the overall performance of the steel. This study employs density functional theory (DFT) calculations to investigate cementite doped with Ni and Cr which exhibit contrasting effects. The preferred lattice sites of impurity atoms were determined through a comparison of calculated and experimental structural parameters. The formation mechanism of the hyperfine magnetic field (HFF) and its correlation with atomic magnetic moments were systematically investigated. The validity of common approximations in Mössbauer spectroscopy analysis was evaluated for the cementite system. HFF distribution functions were modeled using calculated values and compared with experiments.

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合金渗碳体（Fe-Ni-Cr）3C：结构与超精细场的DFT计算与实验比较

为提高碳钢的力学性能而引入的合金元素也扩散到渗碳体（Fe₃C）颗粒中，改变了渗碳体的特性，从而影响了钢的整体性能。本研究采用密度泛函理论（DFT）计算研究了掺杂Ni和Cr的渗碳体，它们表现出不同的效果。通过计算和实验结构参数的比较，确定了杂质原子的优选晶格位置。系统地研究了超细磁场（HFF）的形成机理及其与原子磁矩的关系。对碳渗体体系的Mössbauer光谱分析中常用近似的有效性进行了评价。利用计算值对HFF分布函数进行建模，并与实验结果进行比较。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physics and Chemistry of Minerals 地学-材料科学：综合

CiteScore

2.90

自引率

14.30%

发文量

审稿时长

3 months

期刊介绍： Physics and Chemistry of Minerals is an international journal devoted to publishing articles and short communications of physical or chemical studies on minerals or solids related to minerals. The aim of the journal is to support competent interdisciplinary work in mineralogy and physics or chemistry. Particular emphasis is placed on applications of modern techniques or new theories and models to interpret atomic structures and physical or chemical properties of minerals. Some subjects of interest are: -Relationships between atomic structure and crystalline state (structures of various states, crystal energies, crystal growth, thermodynamic studies, phase transformations, solid solution, exsolution phenomena, etc.) -General solid state spectroscopy (ultraviolet, visible, infrared, Raman, ESCA, luminescence, X-ray, electron paramagnetic resonance, nuclear magnetic resonance, gamma ray resonance, etc.) -Experimental and theoretical analysis of chemical bonding in minerals (application of crystal field, molecular orbital, band theories, etc.) -Physical properties (magnetic, mechanical, electric, optical, thermodynamic, etc.) -Relations between thermal expansion, compressibility, elastic constants, and fundamental properties of atomic structure, particularly as applied to geophysical problems -Electron microscopy in support of physical and chemical studies -Computational methods in the study of the structure and properties of minerals -Mineral surfaces (experimental methods, structure and properties)