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<p>In this study, we investigated the structural, mechanical, electronic, and magnetic properties of MnAl<sub>1−x</sub>Fe<sub>x</sub>C₀.₀₁₅ (x = 0.015, 0.031, 0.046) alloys using first-principles density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations. Formation energy calculations confirm the thermodynamic stability of all compositions, though stability slightly decreases with increasing Fe content. The mechanical property analysis reveals that Fe addition initially enhances the bulk modulus but shows a slight decrease at higher concentrations. The electronic structure calculations demonstrates metallic behavior, with the density of states dominated by Mn (3d) and Fe (3d) contributions near the Fermi level. Bader charge analysis and charge density distributions indicate polar covalent and ionic bonding characteristics in these alloys. The magnetic properties analysis shows that Fe substitution for Al increases the total magnetic moment from 2.327 µB/f.u. for MnAl to 2.452 µB/f.u. for MnAl<sub>1−x</sub>Fe<sub>x</sub>C₀.₀₁₅ (x = 0.046), with Fe atoms contributing significantly to the magnetization. AIMD simulations at 500&#xa0;K and 800&#xa0;K confirms the thermal stability of these compositions, with MnAl showing relatively more stable energy fluctuations compared to MnAl<sub>1−x</sub>Fe<sub>x</sub>C₀.₀₁₅ (x = 0.046). These findings provide valuable insights into the effects of Fe doping on the fundamental properties of MnAl-based alloys, suggesting their potential for applications requiring both structural stability and magnetic functionality.</p>

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DFT studies of Mn-Al-Fe-C compositions to investigate electronic structure and magnetic properties

  • 期刊论文

  • 发表日期：

    2025年7月31日

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  • T. Adhikary,
  • A. K. Saraswar,
  • Bharat C.G. Marupalli,
  • S. Aich,
  • A. Oraon

摘要

In this study, we investigated the structural, mechanical, electronic, and magnetic properties of MnAl1−xFexC₀.₀₁₅ (x = 0.015, 0.031, 0.046) alloys using first-principles density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations. Formation energy calculations confirm the thermodynamic stability of all compositions, though stability slightly decreases with increasing Fe content. The mechanical property analysis reveals that Fe addition initially enhances the bulk modulus but shows a slight decrease at higher concentrations. The electronic structure calculations demonstrates metallic behavior, with the density of states dominated by Mn (3d) and Fe (3d) contributions near the Fermi level. Bader charge analysis and charge density distributions indicate polar covalent and ionic bonding characteristics in these alloys. The magnetic properties analysis shows that Fe substitution for Al increases the total magnetic moment from 2.327 µB/f.u. for MnAl to 2.452 µB/f.u. for MnAl1−xFexC₀.₀₁₅ (x = 0.046), with Fe atoms contributing significantly to the magnetization. AIMD simulations at 500 K and 800 K confirms the thermal stability of these compositions, with MnAl showing relatively more stable energy fluctuations compared to MnAl1−xFexC₀.₀₁₅ (x = 0.046). These findings provide valuable insights into the effects of Fe doping on the fundamental properties of MnAl-based alloys, suggesting their potential for applications requiring both structural stability and magnetic functionality.