标题： 合金渗碳体（Fe-Ni-Cr）3C：从DFT计算和实验比较中的结构和超精细场 显示英文标题

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

摘要： 合金元素被引入碳钢以增强其机械性能，这些元素也会扩散到渗碳体（Fe3C）颗粒中，改变其特性，从而影响钢材的整体性能。 本研究采用密度泛函理论（DFT）计算来研究掺杂Ni和Cr的渗碳体，它们表现出相反的效果。 通过比较计算和实验的结构参数，确定了杂质原子的优选晶格位置。 系统地研究了超精细磁场（HFF）的形成机制及其与原子磁矩的相关性。 评估了在穆斯堡尔谱分析中常用近似的有效性。 使用计算值对HFF分布函数进行了建模，并与实验进行了比较。 显示英文摘要

摘要： 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 M\"ossbauer spectroscopy analysis was evaluated for the cementite system. HFF distribution functions were modeled using calculated values and compared with experiments.