AVS 58th Annual International Symposium and Exhibition
    Thin Film Division Thursday Sessions
       Session TF2-ThM

Paper TF2-ThM5
Large Scale TiN Thin Films Growth Simulations via Improved Modified Embedded Atom Parameterization

Thursday, November 3, 2011, 9:20 am, Room 110

Session: Modeling and Analysis of Thin Films
Presenter: Valeriu Chirita, Linkoping University, Sweden
Authors: D.G. Sangiovanni, Linkoping University, Sweden
V. Chirita, Linkoping University, Sweden
L. Hultman, Linkoping University, Sweden
I. Petrov, University of Illinois at Urbana Champaign
J.E. Greene, University of Illinois at Urbana Champaign
Correspondent: Click to Email
Significant advancements within the last decade in the Modified Embedded Atom Method (MEAM) formalism, present the opportunity to perform, previously not possible, realistic large scale simulations of important model material systems such as TiN. The currently limited number of TiN MEAM parameterizations yield reasonable description of general bulk/surface properties of the material. However, to perform Molecular Dynamics (MD) simulations of TiN thin films growth, a number of critical nucleation and diffusion phenomena have to accurately be accounted for in addition to basic properties. Herein, an improved TiN MEAM parameterization is reported, which not only correctly predicts bulk/surface properties, but also reproduces the experimentally observed trends in the diffusion of single species (Ti, N), Ti-N dimers and other complexes, on most representative, (100) and (111), steps/surfaces for TiN growth. The calculated activation energies for diffusion, and the all-important Ehrlich-Schwoebel (ES) step-edge barriers, are in good agreement with ab-initio calculations and experimental observations. To demonstrate the potential of this MEAM parameterization for simulations of TiN thin films growth, illustrative case simulation studies are presented, which successfully reproduce experimentally documented crucial processes in the initial stages of TiN nucleation, known to dramatically affect growth modes, and ultimately, properties of thin films. The implications of these results, and perspectives for large scale simulations of this extremely important material model system, are discussed.