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Vanadium carbides commonly serve as strengthening phases in metallic materials, where their elastic and ductile-brittle characteristics are critical for mechanical performance. This study systematically investigates the structural stability, electronic properties, mechanical behavior, and thermal characteristics of multi-component V1-xFeₓC carbides using first-principles calculations, aiming to elucidate the influence of Fe content on their physical properties and provide a theoretical basis for the design and application of carbides in high-performance steels. The calculations were performed using the Vienna Ab initio Simulation Package (VASP) based on density functional theory (DFT). Special quasirandom structures (SQS) were employed to construct five carbide models with varying Fe/V ratios (from V0.125Fe0.875C to V0.875Fe0.125C). Key parameters including formation enthalpy, electronic density of states, elastic constants, Debye temperature, and thermal conductivity were computed. The results indicate that as the Fe content decreases, the formation enthalpy shifts from positive to negative, reflecting a significant improvement in thermodynamic stability. Electronic structure analyses reveal metallic behavior across all compositions, with stronger covalent bonding in V-C compared to Fe–C. The V0.875Fe0.125C carbide exhibits the highest elastic modulus (C₁₁ = 615.80 GPa) and Vickers hardness (21.06 GPa), attributed to its strong covalent interactions, though it also shows increased brittleness. The Debye temperature rises with decreasing Fe content, further confirming superior mechanical strength at elevated temperatures. Thermal conductivity calculations show that V0.875Fe0.125C reaches values of 9.427 W·m⁻¹·K⁻¹ at 300 K and 2.357 W·m⁻¹·K⁻¹ at 1300 K. Its minimum lattice thermal conductivity (2.001 W·m⁻¹·K⁻¹) is comparable to that of typical thermal barrier coating materials, demonstrating high potential for high-temperature thermal insulation. This study reveals the structure-property relationships in V1-xFeₓC carbides at the atomic scale, indicating that low-Fe compositions are advantageous for high-temperature and high-strength applications. These findings provide important theoretical support for the development of novel heat-resistant coatings and high-strength steels.
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Keywords:
- steel /
- V1-xFexC carbides /
- first-principles calculations /
- SQS /
- physical properties
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