IDEAS home Printed from https://ideas.repec.org/a/wsi/ijmpcx/v36y2025i04ns0129183124502103.html
   My bibliography  Save this article

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

Author

Listed:
  • Can Lü

    (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)

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.

Suggested Citation

  • Can Lü & Ying Guo & Linlin Zhu & Shu Yan & Jun Huang, 2025. "DFT study of structural, mechanical, and thermodynamic properties of Mg2C3 crystals under varying pressures: Phase transitions and material behavior," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 36(04), pages 1-16, April.
    • Handle: RePEc:wsi:ijmpcx:v:36:y:2025:i:04:n:s0129183124502103
    DOI: 10.1142/S0129183124502103
    as

    Download full text from publisher

    File URL: http://www.worldscientific.com/doi/abs/10.1142/S0129183124502103
    Download Restriction: Access to full text is restricted to subscribers
    File URL: https://libkey.io/10.1142/S0129183124502103?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:wsi:ijmpcx:v:36:y:2025:i:04:n:s0129183124502103. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Tai Tone Lim (email available below). General contact details of provider: http://www.worldscinet.com/ijmpc/ijmpc.shtml .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.