The study aims at assessing the elastic and electronic properties of o-Fe₂C, h-Fe₃C, t-Fe₅C₂, m-Fe₅C₂ and h-Fe₇C₃ compounds using first-principles calculations based on the density functional theory. A comprehensive study of elastic constants and moduli shows that five compounds fulfill mechanical and dynamic stability conditions and are ductile. The Young's and shear modulus for o-Fe₂C, h-Fe₃C, t-Fe₅C₂, m-Fe₅C₂ and h-Fe₇C₃ compounds show elastic anisotropy along different directions due to a small or large deviation in shape from the sphere. t-Fe₅C₂ exhibits the largest degree of elastic anisotropy, while h-Fe₃C possesses the smallest elastic anisotropy in five Fe–C compounds. The electronic structures of o-Fe₂C, h-Fe₃C, t-Fe₅C₂, m-Fe₅C₂ and h-Fe₇C₃ compounds including band structure, density of states and Mulliken analysis have been investigated. The results demonstrate that all the considered Fe–C compounds have the ionic, covalent and metallic chemical bonds.

该研究旨在使用基于第一性原理的计算方法评估o-Fe ₂ C，h-Fe ₃ C，t-Fe ₅ C ₂，m-Fe ₅ C ₂和h-Fe ₇ C ₃化合物的弹性和电子性能。关于密度泛函理论 弹性常数和模量的综合研究表明，五种化合物满足机械和动态稳定性条件且具有延性。o-Fe ₂ C，h-Fe ₃ C，t-Fe ₅ C ₂，m-Fe ₅ C ₂和h-Fe ₇ C ₃的杨氏模量和剪切模量由于与球形的形状偏差小或大，化合物在不同方向上显示出弹性各向异性。在五种Fe–C化合物中，t-Fe ₅ C ₂表现出最大的弹性各向异性，而h-Fe ₃ C表现出最小的弹性各向异性。研究了o-Fe ₂ C，h-Fe ₃ C，t-Fe ₅ C ₂，m-Fe ₅ C ₂和h-Fe ₇ C ₃化合物的电子结构，包括能带结构，态密度和Mulliken分析。 。结果表明，所有考虑的Fe–C化合物都具有离子，共价和金属化学键。