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<p>In this study, we employ first-principles computations to anticipate the structural, elastic, electronic and thermal characteristics of TM<sub>2</sub>TiAlC<sub>2</sub> (TM = Cr, Zr, V). The thermodynamic, dynamic, and mechanical stability of TM<sub>2</sub>TiAlC<sub>2</sub> (TM = Cr, Zr, V) is evident from the calculated formation enthalpies, phonon dispersions, and elastic constants. In addition, calculations were performed for Poisson’s ratio, Cauchy pressure, hardness and indexes related to elastic anisotropy. The brittleness of Cr<sub>2</sub>TiAlC<sub>2</sub>, Zr<sub>2</sub>TiAlC<sub>2</sub>, and V<sub>2</sub>TiAlC<sub>2</sub> is evident from the obtained results. The characterization of elastic modulus anisotropy involves the utilization of anisotropy index, construction of a three-dimensional (3D) surface, and projection onto a two-dimensional (2D) plane. Finally, the discussion encompassed wave velocities, Debye temperatures, Helmholtz free energy, entropy, specific heat, and internal energy.</p>

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Structural, Elastic, and Thermal Properties of TM2TiAlC2 (TM = Cr, Zr, V) from first-principles Calculations

  • 期刊论文

  • 发表日期：

    2025年4月25日

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  • Qiang Fan,
  • Zhang ShunRu,
  • Hou HaiJun,
  • Jianhui Yang

摘要

In this study, we employ first-principles computations to anticipate the structural, elastic, electronic and thermal characteristics of TM2TiAlC2 (TM = Cr, Zr, V). The thermodynamic, dynamic, and mechanical stability of TM2TiAlC2 (TM = Cr, Zr, V) is evident from the calculated formation enthalpies, phonon dispersions, and elastic constants. In addition, calculations were performed for Poisson’s ratio, Cauchy pressure, hardness and indexes related to elastic anisotropy. The brittleness of Cr2TiAlC2, Zr2TiAlC2, and V2TiAlC2 is evident from the obtained results. The characterization of elastic modulus anisotropy involves the utilization of anisotropy index, construction of a three-dimensional (3D) surface, and projection onto a two-dimensional (2D) plane. Finally, the discussion encompassed wave velocities, Debye temperatures, Helmholtz free energy, entropy, specific heat, and internal energy.