Jump to main content
Jump to site search
SCHEDULED MAINTENANCE Close the message box

Maintenance work is planned for Monday 16 August 2021 from 07:00 to 23:59 (BST).

Website performance may be temporarily affected and you may not be able to access some PDFs or images. If this does happen, refreshing your web browser should resolve the issue. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 40, 2010

Phase stability and mechanical properties of tungsten borides from first principles calculations

Author affiliations

Abstract

The phase stability and mechanical properties of tungsten borides W2B, WB, WB2, W2B5 and WB4 were extensively studied by first-principles calculations within density functional theory. The thermodynamic and mechanical stabilities were examined. Our calculations on the enthalpy–pressure relationship and convex hulls have demonstrated that at zero pressure, the experimentally observed W2B–W2B (W2B–W2B represents W2B in W2B structure type, the same hereinafter) and WBWB, and assumed WB2–ReB2 phases are stable against decomposition into other components. The estimated hardness of WB2–ReB2 is 39.4 GPa, suggesting that it is a potentially hard compound. At 60 GPa, the most stable phases are WBWB and WB2–WB2. WBWB, WB2–AlB2 and WB4 are the ground state phases at 100 GPa. The phase transition mechanism for WB2 was discussed. The synthesis of WB2–AlB2 could be conducted at high pressures.

Graphical abstract: Phase stability and mechanical properties of tungsten borides from first principles calculations

Supplementary files

Article information


Submitted
10 Mar 2010
Accepted
03 Jul 2010
First published
27 Aug 2010

Phys. Chem. Chem. Phys., 2010,12, 13158-13165
Article type
Paper

Phase stability and mechanical properties of tungsten borides from first principles calculations

E. Zhao, J. Meng, Y. Ma and Z. Wu, Phys. Chem. Chem. Phys., 2010, 12, 13158 DOI: 10.1039/C004122J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.


Social activity

Search articles by author

Spotlight

Advertisements