Chepulskii, Roman V. and Butler, W. H. and van de Walle, A. and Curtarolo, Stefano (2010) Surface segregation in nanoparticles from first principles: The case of FePt. Scripta Materialia, 62 (4). pp. 179-182. ISSN 1359-6462 http://resolver.caltech.edu/CaltechAUTHORS:20100202-112023981
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FePt nanoparticles are known to exhibit reduced L1_0 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.
|Additional Information:||© 2009 Published by Elsevier Ltd. on behalf of Acta Materialia Inc. Received 11 September 2009; revised 12 October 2009; accepted 14 October 2009; available online 17 October 2009. This research was supported by ONR (N00014-07-1-0878, N00014-07-1-1085, N00014-09-1- 0921), NSF (DMR-0639822) and DOE (DE-FG07- 071D14893). Computational support was provided by the TeraGrid resources at TACC (MCA-07S005), NCSA and SDSC (TG-DMR050013N).|
|Subject Keywords:||Nanocrystalline materials; Magnetic anisotropy; Surface segregation; Monte Carlo techniques; Cluster expansion|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Jason Perez|
|Deposited On:||04 Feb 2010 16:37|
|Last Modified:||26 Dec 2012 11:44|
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