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<p>In this work, the effect of pressure on structural, mechanical, electronic and optical properties of Zr<sub>3</sub>XC<sub>2</sub>(X=Cd, Sb) predicted by first-principles calculation. Zr<sub>3</sub>XC<sub>2</sub>(X=Cd, Sb) has elastic anisotropy at 0 ~ 40GPa. Thermodynamic properties at different pressure and temperature are investigated by full quasi-harmonic approximation (full QHA). The Debye temperature of Zr<sub>3</sub>XC<sub>2</sub> is more sensitive to pressure change than temperature change. The optical calculation shows the plasma frequency of Zr<sub>3</sub>XC<sub>2</sub>(X=Cd, Sb) is 35.13eV and 35.38eV.</p>

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The physical properties of new MAX phase Zr3XC2(X=Cd, Sb): A DFT investigation

  • 期刊论文

  • 发表日期：

    2025年1月15日

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  • Lei Sun,
  • Linjie Miao,
  • Yong Cao

摘要

In this work, the effect of pressure on structural, mechanical, electronic and optical properties of Zr3XC2(X=Cd, Sb) predicted by first-principles calculation. Zr3XC2(X=Cd, Sb) has elastic anisotropy at 0 ~ 40GPa. Thermodynamic properties at different pressure and temperature are investigated by full quasi-harmonic approximation (full QHA). The Debye temperature of Zr3XC2 is more sensitive to pressure change than temperature change. The optical calculation shows the plasma frequency of Zr3XC2(X=Cd, Sb) is 35.13eV and 35.38eV.