DFT Prediction of Structural and Physical Properties of Cr<sub>3</sub>AlC<sub>2</sub> Under Pressure

DFT Prediction of Structural and Physical Properties of Cr<sub>3</sub>AlC<sub>2</sub> Under Pressure

This work explores the physical properties of the MAX-phase material Cr<sub>3</sub>AlC<sub>2</sub> through the application of density functional theory (DFT). The refined lattice parameters were determined through the minimization of the total energy. In order to explore the...

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Bibliographic Details
Main Authors: Jianhui Yang, Shenghai Fan, Haijun Hou, Qiang Fan
Format: Article
Language:English
Published: MDPI AG 2025-07-01
Series:Nanomaterials
Subjects:
Cr<sub>3</sub>AlC<sub>2</sub>
mechanical properties
electronic properties
thermal properties
Online Access:https://www.mdpi.com/2079-4991/15/14/1082
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