IDEAS home Printed from https://ideas.repec.org/a/nat/natcom/v6y2015i1d10.1038_ncomms8559.html
   My bibliography  Save this article

The free energy of mechanically unstable phases

Author

Listed:
  • A. van de Walle

    (Box D, School of Engineering, Brown University)

  • Q. Hong

    (Box D, School of Engineering, Brown University
    California Institute of Technology)

  • S. Kadkhodaei

    (Box D, School of Engineering, Brown University)

  • R. Sun

    (Box D, School of Engineering, Brown University)

Abstract

Phase diagrams provide ‘roadmaps’ to the possible states of matter. Their determination traditionally rests on the assumption that all phases, even unstable ones, have well-defined free energies under all conditions. However, this assumption is commonly violated in condensed phases due to mechanical instabilities. This long-standing problem impedes thermodynamic database development, as pragmatic attempts at solving this problem involve delicate extrapolations that are highly nonunique and that lack an underlying theoretical justification. Here we propose an efficient computational solution to this problem that has a simple interpretation, both as a topological partitioning of atomic configuration space and as a minimally constrained physical system. Our natural scheme smoothly extends the free energy of stable phases, without relying on extrapolation, thus enabling a formal assessment of widely used extrapolation schemes.

Suggested Citation

  • A. van de Walle & Q. Hong & S. Kadkhodaei & R. Sun, 2015. "The free energy of mechanically unstable phases," Nature Communications, Nature, vol. 6(1), pages 1-6, November.
  • Handle: RePEc:nat:natcom:v:6:y:2015:i:1:d:10.1038_ncomms8559
    DOI: 10.1038/ncomms8559
    as

    Download full text from publisher

    File URL: https://www.nature.com/articles/ncomms8559
    File Function: Abstract
    Download Restriction: no

    File URL: https://libkey.io/10.1038/ncomms8559?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
    ---><---

    Citations

    Citations are extracted by the CitEc Project, subscribe to its RSS feed for this item.
    as


    Cited by:

    1. Xi Zhang & Sergiy V. Divinski & Blazej Grabowski, 2025. "Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten," Nature Communications, Nature, vol. 16(1), pages 1-11, December.

    More about this item

    Statistics

    Access and download statistics

    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:nat:natcom:v:6:y:2015:i:1:d:10.1038_ncomms8559. 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: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.nature.com .

    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.