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Surface segregation in nanoparticles from first principles: The case of FePt

Publication ,  Journal Article
Chepulskii, RV; Butler, WH; van de Walle, A; Curtarolo, S
Published in: Scripta Materialia
February 1, 2010
Published version (DOI)

FePt nanoparticles are known to exhibit reduced L10 order with decreasing particle size. The phenomenon is addressed by investigating the thermodynamic driving forces for surface segregation using a local (inhomogeneous) cluster expansion fit to ab initio data. Subsequent Monte Carlo simulations reveal that first surface layer Pt segregation is compensated by Pt depletion in the second subsurface layer. This indicates that the core's ordered state is not affected by surface thermodynamics as much as previously thought.

Duke Scholars

Stefano Curtarolo
Author Stefano Curtarolo Thomas Lord Department of Mechanical Engineering and Materia ...

Published In

Scripta Materialia

DOI

10.1016/j.scriptamat.2009.10.019

ISSN

1359-6462

Publication Date

February 1, 2010

Volume

62

Issue

4

Start / End Page

179 / 182

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4017 Mechanical engineering
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics
 

Citation

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ICMJE
MLA
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Chepulskii, R. V., Butler, W. H., van de Walle, A., & Curtarolo, S. (2010). Surface segregation in nanoparticles from first principles: The case of FePt. Scripta Materialia, 62(4), 179–182. https://doi.org/10.1016/j.scriptamat.2009.10.019
Chepulskii, R. V., W. H. Butler, A. van de Walle, and S. Curtarolo. “Surface segregation in nanoparticles from first principles: The case of FePt.” Scripta Materialia 62, no. 4 (February 1, 2010): 179–82. https://doi.org/10.1016/j.scriptamat.2009.10.019.
Chepulskii RV, Butler WH, van de Walle A, Curtarolo S. Surface segregation in nanoparticles from first principles: The case of FePt. Scripta Materialia. 2010 Feb 1;62(4):179–82.
Chepulskii, R. V., et al. “Surface segregation in nanoparticles from first principles: The case of FePt.” Scripta Materialia, vol. 62, no. 4, Feb. 2010, pp. 179–82. Scopus, doi:10.1016/j.scriptamat.2009.10.019.
Chepulskii RV, Butler WH, van de Walle A, Curtarolo S. Surface segregation in nanoparticles from first principles: The case of FePt. Scripta Materialia. 2010 Feb 1;62(4):179–182.
Journal cover image

Published In

Scripta Materialia

DOI

10.1016/j.scriptamat.2009.10.019

ISSN

1359-6462

Publication Date

February 1, 2010

Volume

62

Issue

4

Start / End Page

179 / 182

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4017 Mechanical engineering
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics