IDEAS home Printed from https://ideas.repec.org/a/eee/phsmap/v463y2016icp123-130.html
   My bibliography  Save this article

Molecular dynamics study of strain-induced diffusivity of nitrogen in pure iron nanocrystalline

Author

Listed:
  • Mohammadzadeh, Roghayeh
  • Razmara, Naiyer
  • Razmara, Fereshteh

Abstract

In the present study, the self-diffusion process of nitrogen in pure iron nanocrystalline under strain conditions has been investigated by Molecular Dynamics (MD). The interactions between particles are modeled using Modified Embedded Atom Method (MEAM). Mean Square Displacement (MSD) of nitrogen in iron structure under strain is calculated. Strain is applied along [112̄0] and [0001] directions in both tensile and compression conditions. The activation energy and pre-exponential diffusion factor for nitrogen diffusion is comparatively high along [0001] direction of compressed structure of iron. The strain-induced diffusion coefficient at 973 K under the compression rate of 0.001 Å/ps along [0001] direction is about 6.72E−14 m2/s. The estimated activation energy of nitrogen under compression along [0001] direction is equal to 12.39 kcal/mol. The higher activation energy might be due to the fact that the system transforms into a more dense state when compressive stress is applied.

Suggested Citation

  • Mohammadzadeh, Roghayeh & Razmara, Naiyer & Razmara, Fereshteh, 2016. "Molecular dynamics study of strain-induced diffusivity of nitrogen in pure iron nanocrystalline," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 463(C), pages 123-130.
    • Handle: RePEc:eee:phsmap:v:463:y:2016:i:c:p:123-130
    DOI: 10.1016/j.physa.2016.07.012
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S0378437116304435
    Download Restriction: Full text for ScienceDirect subscribers only. Journal offers the option of making the article available online on Science direct for a fee of $3,000
    File URL: https://libkey.io/10.1016/j.physa.2016.07.012?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:eee:phsmap:v:463:y:2016:i:c:p:123-130. 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: Catherine Liu (email available below). General contact details of provider: http://www.journals.elsevier.com/physica-a-statistical-mechpplications/ .

    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.