Unveiling High-Pressure Behavior of Sc<sub>3</sub>AlC MAX Phase: A Comprehensive Theoretical Study on Structural, Mechanical, Dislocation, and Electronic Properties

Unveiling High-Pressure Behavior of Sc<sub>3</sub>AlC MAX Phase: A Comprehensive Theoretical Study on Structural, Mechanical, Dislocation, and Electronic Properties

The structural, mechanical, dislocation, and electronic properties of the Sc<sub>3</sub>AlC MAX phase under applied pressure are investigated in detail using first-principles calculations. Key parameters, including lattice parameter ratios, elastic constants, Young’s modulus, bulk modulu...

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Bibliographic Details
Main Authors: Junping Xi, Zhipeng Wang, Linkun Zhang, Li Ma, Pingying Tang
Format: Article
Language:English
Published: MDPI AG 2025-04-01
Series:Metals
Subjects:
MAX phase
first-principles calculations
mechanical properties
energy factor
high pressure
Online Access:https://www.mdpi.com/2075-4701/15/5/492
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Summary:The structural, mechanical, dislocation, and electronic properties of the Sc<sub>3</sub>AlC MAX phase under applied pressure are investigated in detail using first-principles calculations. Key parameters, including lattice parameter ratios, elastic constants, Young’s modulus, bulk modulus, shear modulus, brittle-to-ductile behavior, Poisson’s ratio, anisotropy, Cauchy pressure, yield strength, Vickers hardness, and energy factors, are systematically analyzed as a function of applied pressure. The results demonstrate that the Sc<sub>3</sub>AlC MAX phase exhibits remarkable mechanical stability within the pressure range of 0 to 60 GPa. Notably, applied pressure markedly improves its mechanical properties, such as resistance to elastic, bulk, and shear deformations. The <i>B/G</i> ratio suggests a tendency toward ductile behavior with increasing pressure, and the negative Cauchy pressure indicates the directional characteristics of interatomic bonding in nature. Vickers hardness and yield strength increase under pressures of 0 to 10 GPa and then decrease sharply above 50 GPa. High pressure suppresses dislocation nucleation due to the increased energy factors, along with twinning deformation. Furthermore, electronic structure analysis confirms that high pressure enhances the interatomic bonding in the Sc<sub>3</sub>AlC MAX phase, while the enhancement effect is not substantial. This study offers critical insights for designing MAX phase materials for extreme environments, advancing applications in aerospace and electronics fields.
ISSN:2075-4701

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