Work

First-principles Study of Novel MAX Phase Zr 3 InC 2 under High Pressure

Year: 2025

Type: article

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 第*期郭佳芯, 等: 高压下新型 MAX 相 Zr3InC2 的第一性原理研究 2 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.

Source: Journal of Inorganic Materials

DOI: 10.15541/jim20250042

Authors: Jiaxin GUO, Meijuan CHEN, Hao WU, Xiaoran ZHENG, Nan MIN, Hui TIAN, Dongli QI, Quanjun LI, Shiyu DU, Longhai SHEN

Institutions: Jilin University, State Key Laboratory of High Pressure and Superhard Materials

Language: English

Topic: MXene and MAX Phase Materials

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: diamond

Funder: National Natural Science Foundation of China

Award: G3013927691