Skip to main content

Thank you for visiting nature.com. You are using a browser version with limited support for CSS. To obtain the best experience, we recommend you use a more up to date browser (or turn off compatibility mode in Internet Explorer). In the meantime, to ensure continued support, we are displaying the site without styles and JavaScript.

  • News & Views
  • Published:

Computational materials science

Out of the scalar sand box

With the extension of a popular computational method to its tensorial analogue, structural configurations that optimize anisotropic physical quantities can now be predicted.

This is a preview of subscription content, access via your institution

Access options

Buy this article

Prices may be subject to local taxes which are calculated during checkout

Figure 1: Binary atomic configurations.
Figure 2: Illustration of how the tensorial cluster expansion can be used in practical materials design problems.

References

  1. Fischer, C. C., Tibbetts, K. J., Morgan, D. & Ceder, G. Nature Mater. 5, 641–646 (2006).

    Article  CAS  Google Scholar 

  2. Curtarolo, S., Morgan, D. & Ceder, G. Calphad 29, 163 (2005).

    Article  CAS  Google Scholar 

  3. Abraham, N. L. & Probert, M. I. J. Phys. Rev. B 73, 224104 (2006).

    Article  Google Scholar 

  4. Oganov, A. R. & Glass, C. W. J. Phys. Condens. Matter 20, 064210 (2008).

    Article  Google Scholar 

  5. Wolverton, C. & Zunger, A. Phys. Rev. Lett. 81, 606–609 (1998).

    Article  CAS  Google Scholar 

  6. Sanchez, J. M., Ducastelle, F. & Gratias, D. Physica A 128, 334–350 (1984).

    Article  Google Scholar 

  7. de Fontaine, D. Solid State Phys. 47, 33–176 (1994).

    Article  Google Scholar 

  8. Muller, S. J. Phys. Condens. Matter 15, R1429–R1500 (2003).

    Article  Google Scholar 

  9. Hart, G. L. W., Blum, V., Walorski, M. & Zunger, A. Nature Mater. 4, 391–394 (2005).

    Article  CAS  Google Scholar 

  10. Zunger, A. in Statics and Dynamics of Alloy Phase Transitions (eds Turchi, P. E. A. & Gonis, A.) 361–419 (NATO ASI Series, Ser. B, Plenum Press, New York, 1994).

    Book  Google Scholar 

  11. van de Walle, A. Nature Mater. 7, 455–458 (2008).

    Article  CAS  Google Scholar 

  12. Hart, G. L. W & Forcade, R. W. Phys. Rev. B (in the press); preprint at <http://arXiv.org/abs/0804.3544v1> (2008).

Download references

Author information

Authors and Affiliations

Authors

Rights and permissions

Reprints and permissions

About this article

Cite this article

Hart, G. Out of the scalar sand box. Nature Mater 7, 426–427 (2008). https://doi.org/10.1038/nmat2190

Download citation

  • Issue Date:

  • DOI: https://doi.org/10.1038/nmat2190

This article is cited by

Search

Quick links

Nature Briefing

Sign up for the Nature Briefing newsletter — what matters in science, free to your inbox daily.

Get the most important science stories of the day, free in your inbox. Sign up for Nature Briefing