DFT study of structural, mechanical, and thermodynamic properties of Mg2C3 crystals under varying pressures: Phase transitions and material behavior

Can Lã¼, Ying Guo, Linlin Zhu, Shu Yan and Jun Huang
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Can Lã¼: Jiangsu Collaborative Innovation Center of Atmospheric Environment and Equipment Technology, Jiangsu Key Laboratory of Big Data Analysis Technology, Nanjing University of Information Science and Technology, Nanjing, P. R. China
Ying Guo: Jiangsu Collaborative Innovation Center of Atmospheric Environment and Equipment Technology, Jiangsu Key Laboratory of Big Data Analysis Technology, Nanjing University of Information Science and Technology, Nanjing, P. R. China
Linlin Zhu: Jiangsu Collaborative Innovation Center of Atmospheric Environment and Equipment Technology, Jiangsu Key Laboratory of Big Data Analysis Technology, Nanjing University of Information Science and Technology, Nanjing, P. R. China
Shu Yan: Jiangsu Collaborative Innovation Center of Atmospheric Environment and Equipment Technology, Jiangsu Key Laboratory of Big Data Analysis Technology, Nanjing University of Information Science and Technology, Nanjing, P. R. China
Jun Huang: Jiangsu Collaborative Innovation Center of Atmospheric Environment and Equipment Technology, Jiangsu Key Laboratory of Big Data Analysis Technology, Nanjing University of Information Science and Technology, Nanjing, P. R. China

International Journal of Modern Physics C (IJMPC), 2025, vol. 36, issue 04, 1-16

Abstract: This paper offers a comprehensive DFT investigation into the structural, mechanical and thermodynamic characteristics of four distinct Mg2C3 crystal structures across a broad pressure spectrum spanning from 0GPa to 100GPa, utilizing the GGA-PBE method. Our rigorous calculations indicate that Mg2C3 undergoes phase transitions from the Pnnm phase to the C2/m phase at PGGA1=1.3GPa, and subsequently to the P21/m phase at PGGA2=35.8GPa. Notably, within the pressure range of approximately 0–20GPa, the enthalpy difference between the Pnnm and Pbca phases shrinks considerably, hinting at the possibility of their coexistence under lower pressure conditions. Furthermore, our analysis delves into the interplay between the mechanical and thermodynamic properties of Mg2C3 and pressure, revealing that the C2/m structure possesses exceptional ductility in Mg2C3 crystals under low to moderate pressure, whereas Mg2C3 exhibits brittleness under high pressure. Additionally, a notable variation in material hardness is observed throughout the phase transition process.

Keywords: High-pressure; phase transition; Mg2C3; thermodynamic property (search for similar items in EconPapers)
Date: 2025
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DOI: 10.1142/S0129183124502103

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