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<p>This study investigates the structural, electronic, elastic, magnetic, and thermodynamics properties of Mo<sub>2</sub>FeB<sub>2</sub> and Mo<sub>2</sub>(Fe,X)B<sub>2</sub>(X = V, Mn) under pressure. Compared to pure Mo<sub>2</sub>FeB<sub>2</sub>, the doped systems (X = V, Mn) exhibit enhanced thermodynamic stability. Mechanically, V-doped Mo<sub>2</sub>FeB<sub>2</sub> demonstrates superior hardness and wear resistance, with pressure strengthening B–B and Fe–B covalent bonds. Electronic structure analysis confirms its metallic nature, with V doping reducing hybridization near the Fermi level. Magnetic moments decrease under pressure, while thermodynamic properties reveal excellent volumetric stability below 600&#xa0;K and minimal pressure dependence of the thermal expansion coefficient. The Debye temperature is sensitive to the doping element, whereas the heat capacity remains largely unaffected by either doping or pressure.</p>

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First-Principles Calculations of the Structural, Elastic, and Electronic Properties of Mo2FeB2 Alloyed with V and Mn Under Pressure

  • 期刊论文

  • 发表日期：

    2026年1月3日

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  • Yu Shi,
  • Kailiang Yang,
  • Hongcheng Qian,
  • Limin Chen,
  • Chunsheng Liu,
  • Qiyun Xie

摘要

This study investigates the structural, electronic, elastic, magnetic, and thermodynamics properties of Mo2FeB2 and Mo2(Fe,X)B2(X = V, Mn) under pressure. Compared to pure Mo2FeB2, the doped systems (X = V, Mn) exhibit enhanced thermodynamic stability. Mechanically, V-doped Mo2FeB2 demonstrates superior hardness and wear resistance, with pressure strengthening B–B and Fe–B covalent bonds. Electronic structure analysis confirms its metallic nature, with V doping reducing hybridization near the Fermi level. Magnetic moments decrease under pressure, while thermodynamic properties reveal excellent volumetric stability below 600 K and minimal pressure dependence of the thermal expansion coefficient. The Debye temperature is sensitive to the doping element, whereas the heat capacity remains largely unaffected by either doping or pressure.