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FE and MD simulation of InGaN QD formation induced by stress field of threading dislocations

Paweł Dłużewski 1Jun Chen 2Gerard Nouet 1Amina Belkadi 3Huaping P. Lei 3Pierre Ruterana 3

1. Polish Academy of Sciences, Institute of Fundamental Technological Research (IPPT PAN), Świętokrzyska 21, Warszawa 00-049, Poland
2. Laboratoire de Recherche sur les Proprietes des Materiaux Nouveaux (LRPMN), Damigny, France
3. SIFCOM, UMR6176, CNRS-ENSICAEN, 6 Bld Maréchal Juin, Caen 14050, France


The stress induced diffusion process of In-Ga segregation in InxGa1-xN layer deposited on GaN is simulated step by step by using a 3D nonlinear FEM. From the thermodynamical point of view this process is governed by the driving force induced by the gradient of residual stresses operating in an anisotropic nonlinear elastic structure [1]. The source of stresses we consider the set of threading dislocations examined in the plane view HRTEM investigation of GaN layer deposited on sapphire [2].

The chemical segregation obtained by FEM is used next in MD calculations based on the Stillinger-Weber potential. Since the size of the clusters is large, the cell must contain tens of thousand of atoms and only empirical potential methods are suitable to handle such large systems. The choice of the Stillinger-Weber potential is justified by the numerous results obtained with this potential for the analysis of extended defects in GaN [3]. A new parameterization has been defined by fitting to the crystallographic parameters, bulk modulus and elastic constants of InN.


[1] P.Dłużewski: Defects and Diffusion Forum (2005) 237-240, pp. 107-114.

[2] S.Kret, P.Dłużewski , G.Maciejewski, V.Potin, J.Chen, P.Ruterana and G.Nouet: Diamond and Related Materials (2002) 11, pp. 910-913

[3] N. Aichoune, V. Potin, P. Ruterana, A. Hairie, G. Nouet and E. Paumier : Comput. Mater. Sci.(2000) 17, 80.


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Presentation: Oral at E-MRS Fall Meeting 2006, Symposium H, by Paweł Dłużewski
See On-line Journal of E-MRS Fall Meeting 2006

Submitted: 2006-05-15 19:20
Revised:   2009-06-07 00:44