Journal of Inorganic Materials

   

First-principles Study of the Novel MAX Phase Zr3InC2 under High Pressure

GUO Jiaxin1, CHEN Meijuan1, WU Hao1, ZHENG Xiaoran1, MIN Nan1, TIAN Hui1, QI Dongli1, LI Quanjun2, DU Shiyu3,4, SHEN Longhai1   

  1. 1. Shenyang Ligong University, Shenyang 100159, China;
    2. State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China;
    3. Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China;
    4. School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China
  • Received:2025-02-04 Revised:2025-04-10
  • About author:GUO Jiaxin (2001-), female, Master candidate. E-mail: 463256229@qq.com
  • Supported by:
    National Natural Science Foundation of China (12274304, 12404060); 2024 Liaoning Provincial Natural Science Founda tion Program (Doctoral Research Initiation Project) (1080003000605); Liaoning Provincial Department of Education Project (Independent Selection Project) (1030055000836)

Abstract: The novel In-based MAX phase Zr3InC2 has recently attracted considerable attention for its excellent physical properties, yet investigations into its behaviour under high pressure remain limited. This study systematically investigates the effects of pressure on the crystal structure, mechanical properties, electronic structure, and thermodynamic behavior of the novel MAX phase Zr3InC2 using first-principles calculations based on density functional theory (DFT). Comparative analysis with Zr3AlC2 reveals how substituting Al with In at the A-site influences structural and physical properties, as well as responses under high-pressure conditions. Calculated lattice parameters for both Zr3InC2 and Zr3AlC2 show good agreement with previous experimental reports. Results indicate pronounced anisotropic compression, with significantly higher compressibility along the c-axis than the a-axis. Elastic constants and phonon dispersion curves confirm mechanical and dynamic stability of Zr3InC2 up to 50 GPa. Poisson’s ratio analysis suggests brittle behavior at ambient pressure, ductility first appears at 40 GPa. The discrepancy between the Poisson's ratio and the Cauchy pressure at 50 GPa suggests that Zr3InC2 may be near the critical region of a brittle-to-ductile transition under high pressure. Compared with Zr3AlC2, Zr3InC2 exhibits greater sensitivity in mechanical properties under high pressure. Electronic structure calculations reveal its metallic nature. Thermodynamic analysis shows a relatively low thermal expansion coefficient at ambient pressure, while increased pressure leads to a significant rise in Debye temperature and minimum thermal conductivity. These findings highlight the tunability of Zr3InC2’s thermodynamic properties under pressure, offering theoretical support for potential high-temperature applications.

Key words: high pressure, first principles, MAX phase, crystal structure, electronic structure

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