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
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
Published In
Scripta Materialia
DOI
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
APA
Chicago
ICMJE
MLA
NLM
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.
Published In
Scripta Materialia
DOI
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