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<p>This study employs first-principles calculations combined with the quasi-harmonic Debye model to investigate the structural, electronic, mechanical, optical, and thermodynamic properties of the synthesized o-MAX phase materials Mo<sub>2</sub>VAlC<sub>2</sub> and Mo<sub>2</sub>V<sub>2</sub>AlC<sub>3</sub> under pressure conditions ranging from 0 to 50&#xa0;GPa and temperature conditions from 0 to 1500&#xa0;K. The results show that the formation enthalpies of both materials are negative within the 0–50&#xa0;GPa range, indicating thermodynamic stability, with Mo<sub>2</sub>VAlC<sub>2</sub> exhibiting higher stability. Band structure and density of states analysis reveal that both materials exhibit metallic properties, with C–Mo and C–V bonds present, and bond lengths shortening as pressure increases. In terms of mechanical properties, both materials exhibit elastic anisotropy, which increases with pressure. When pressure reaches a certain value, the materials transition from brittle to ductile. The bulk modulus, shear modulus, and Young’s modulus all increase with pressure, indicating enhanced resistance to deformation. Optical property calculations show that they exhibit high reflectivity in the visible to ultraviolet B (UVB) region and significant absorption in the ultraviolet region, making them promising candidates for solar reflective coatings and ultraviolet detectors. Additionally, thermodynamic property studies indicate that the melting points of both materials increase with pressure, demonstrating significant potential for application in high-temperature, high-pressure environments. Furthermore, properties such as specific heat capacity, Debye temperature, and thermal expansion coefficient exhibit specific temperature and pressure dependencies.</p>

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First-principles calculations of the effects of pressure on the structure and physical properties of o-MAX phase Mo2VAlC2 and Mo2V2AlC3

  • 期刊论文

  • 发表日期：

    2026年3月12日

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  • Ziao Shen,
  • Yafang Zhao,
  • Yong Cao,
  • Zhigang Song

摘要

This study employs first-principles calculations combined with the quasi-harmonic Debye model to investigate the structural, electronic, mechanical, optical, and thermodynamic properties of the synthesized o-MAX phase materials Mo2VAlC2 and Mo2V2AlC3 under pressure conditions ranging from 0 to 50 GPa and temperature conditions from 0 to 1500 K. The results show that the formation enthalpies of both materials are negative within the 0–50 GPa range, indicating thermodynamic stability, with Mo2VAlC2 exhibiting higher stability. Band structure and density of states analysis reveal that both materials exhibit metallic properties, with C–Mo and C–V bonds present, and bond lengths shortening as pressure increases. In terms of mechanical properties, both materials exhibit elastic anisotropy, which increases with pressure. When pressure reaches a certain value, the materials transition from brittle to ductile. The bulk modulus, shear modulus, and Young’s modulus all increase with pressure, indicating enhanced resistance to deformation. Optical property calculations show that they exhibit high reflectivity in the visible to ultraviolet B (UVB) region and significant absorption in the ultraviolet region, making them promising candidates for solar reflective coatings and ultraviolet detectors. Additionally, thermodynamic property studies indicate that the melting points of both materials increase with pressure, demonstrating significant potential for application in high-temperature, high-pressure environments. Furthermore, properties such as specific heat capacity, Debye temperature, and thermal expansion coefficient exhibit specific temperature and pressure dependencies.