Skip to main content
×
Home
    • Aa
    • Aa

Data-Mining-Driven Quantum Mechanics for the Prediction of Structure

Abstract
Abstract

The prediction of crystal structure is a key outstanding problem in materials science and one that is fundamental to computational materials design. We argue that by combining the predictive accuracy of quantum mechanics with data mining tools to extract knowledge from a large body of historical experimental or computational results, this problem can be successfully addressed.

Copyright
Linked references
Hide All

This list contains references from the content that can be linked to their source. For a full set of references and notes please see the PDF or HTML where available.

1 A. Van de Walle and G. Ceder , J. Phase Equilib. 23 (2002) p.348.

, and () p..6 S. Curtarolo D. Morgan G. Ceder Calphad 29 2005 163

8 S. Curtarolo , D. Morgan , K. Persson and G. Ceder Phys. Rev. Lett. 91 135503 (2003).

9 G.H. Johannesson , T. Bligaard , A.V. Ruban , H.L. Skriver , K.W. Jacobsen , and J.K. Norskøv , Phys. Rev. Lett. 88 255506 (2002).

10 M. Jansen Angew. Chem. Int. Ed. 41 (2002) p.3746.

11 D. Morgan , G. Ceder and S. Curtarolo Meas. Sci. Technol. 16 (2005) p.296.

12 C. Fischer , K. Tibbetts , D. Morgan , and G. Ceder Nature Mater. 5 (2006) p.641.

15 D.G. Pettifor J.Phys. C: Solid State Physics 19 (1986) p.285.

18 D. Morgan and G. Ceder in The Handbook of Materials Modeling, edited by S. Yip (Springer, New York, 2005) p.395.

Recommend this journal

Email your librarian or administrator to recommend adding this journal to your organisation's collection.

MRS Bulletin
  • ISSN: 0883-7694
  • EISSN: 1938-1425
  • URL: /core/journals/mrs-bulletin
Please enter your name
Please enter a valid email address
Who would you like to send this to? *
×

Keywords:

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 43 *
Loading metrics...

Abstract views

Total abstract views: 155 *
Loading metrics...

* Views captured on Cambridge Core between September 2016 - 21st September 2017. This data will be updated every 24 hours.