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QQ8.04 - Phase-Field Crystal Model for Diamond-Cubic Ordering 
Date/Time:
April 24, 2014   2:45pm - 3:00pm
 
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The phase-field crystal (PFC) model is an emerging tool for predicting phenomena relevant to nanoscale materials, which lie at the intersection of atomistic length scale and diffusive time scale. The original and simplest formulation of the PFC model by Elder et al. [K. R. Elder and M. Grant, PRE 70, 051605 (2004)] was limited to stable bcc and lamellar structures. However, a recent formulation by Greenwood et al. [Greenwood et al, PRL 105, 045702 (2010)] has led to PFC models that are also capable of producing stable simple-cubic, fcc, and hcp structures. Using the formulation by Greenwood, we introduce a PFC model that can stabilize a diamond-cubic structure, which is important for heteroepitaxial growth of semiconductor materials. We demonstrate that our model captures diamond-cubic/liquid phase coexistence, which allows us to analyze the thermodynamic and structural properties of the (100), (110), and (111) solid-liquid interfaces. The calculated interfacial properties are in agreement with those from molecular-dynamics simulations [A. A. Pankaj and X. C. Zeng, APL 92, 221903 (2008)].
 


 
 
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