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Monte Carlo and Molecular Dynamics Simulation of Ordering and its Effect on Elastic Parameters in Ni-base Alloys

Jiri K. Bursik 

Czech Academy of Sciences, Institute of Physics of Materials (IPM), Zizkova 22, Brno 61662, Czech Republic

Abstract

Ordering occurs and is of practical importance in many groups of structural materials. Namely, ordering in Ni-based superalloys is the process controlling the development of the characteristic two-phase microstructure and subsequently the mechanical properties. The aim of this paper is to study the effect of ordering processes on elastic parameters of model multicomponent Ni-base alloys. System ordering at elevated temperatures was simulated using a Monte Carlo approach on face centred cubic lattice with phenomenological pair potentials and Kawasaki dynamics. Selected atomic configurations with various degree of order were subject to calculation of elastic parameters using molecular dynamics approach with fluctuation formula. For these calculations, Materials Explorer software was used with modified embedded atom method interatomic potentials. Changes of elastic parameters due to ordering in face centred cubic lattice are discussed.

 

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Presentation: Poster at E-MRS Fall Meeting 2006, Symposium H, by Jiri K. Bursik
See On-line Journal of E-MRS Fall Meeting 2006

Submitted: 2006-05-10 09:55
Revised:   2009-06-07 00:44