Paper Title:
Diffusion in Materials by Atomic-Scale Modeling: Exploiting the Predictive Power of Classical and First-Principles Molecular Dynamics

This paper highlights the role played by diffusion processes to achieve a better characterization of structure and dynamics in atomic-scale studies of materials. Two classes of examples are presented. In the first, we take advantage of diffusion coefficients to assess the performances of different exchange-correlation functionals employed within the framework of density functional theory. By calculating the diffusion coefficients one is able to make a choice on the functional best suited to describe a prototypical disordered system, liquid GeSe2. In the second class of examples, we rely on classical molecular dynamics to describe diffusion mechanism on nanostructured substrates. The migration of a Co adatom on a stepped Pt(111) surface is analyzed in detail and correlated to the value of the different diffusion barriers. The diffusion behavior of Au adatoms on the reconstructed Au(111) substrate is described in terms of diffusion isotropy and anisotropy, by comparison with the case of Co/Au(111). Taken altogether, these studies exemplify the close link between diffusion properties, a realistic description of materials and the current level of performances of atomic-scale simulations methods.

Defect and Diffusion Forum (Volumes 297-301)
Edited by
Andreas Öchsner, Graeme E. Murch, Ali Shokuhfar and João M.P.Q. Delgado
H. Bulou, C. Goyhenex, C. Massobrio, "Diffusion in Materials by Atomic-Scale Modeling: Exploiting the Predictive Power of Classical and First-Principles Molecular Dynamics", Defect and Diffusion Forum, Vols. 297-301, pp. 244-253, Apr. 2010
Online since
April 2010
US$ 32,-
Authors: Michail Michailov
Abstract:The present study deals with diffusion behavior of adsorbed atoms on stepped crystal surfaces. In volume-immiscible systems, two-dimensional...
Authors: William Yi Wang, Bi Cheng Zhou, Jia Jia Han, Hua Zhi Fang, Shun Li Shang, Yi Wang, Xi Dong Hui, Zi Kui Liu
Abstract:Our activities in predicting diffusion coefficients in fcc, bcc, and hcp solid solutions using first-principles calculations and in liquid...
Authors: Jonathan P. Goss, Patrick R. Briddon, V. Kartheek Nagareddy, Nicolas G. Wright, Alton B. Horsfall, Joshua D. Caldwell, D. Kurt Gaskill, Glenn G. Jernigan
Chapter 2: Research and Analysis of Properties and Quality of Graphene
Abstract:Epitaxial graphene produced from SiC substrates exhibits a carrier mobility re- duction thought to arise from intercalated silicon. We...