nanotechnology-smart-materials-2018-keynote

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E u r o S c i C o n C o n f e r e n c e o n
Nanotechnology &
Smart Materials
Nano Research & Applications
ISSN 2471-9838
O c t o b e r 0 4 - 0 6 , 2 0 1 8
Am s t e r d a m , N e t h e r l a n d s
Nanotechnology & Smart Materials 2018
Page 46
Methodology of the Monte Carlo simulation of vacancy mediated self- and
inter-diffusion is presented and illustrated by the results obtained in the case
B2 ordering triple-defect binary intermetallics. The kinetic Monte Carlo (KMC)
algorithmwas implemented with local configuration dependent migration barriers
and temperature dependent equilibrium vacancy concentration determined by
means of semi grand canonical Monte Carlo (SGCMC) simulations. The inversion
of the relationship between the Ni and Al-diffusivities in Al-rich Ni-Al systems
deduced from the features of experimentally investigated interdiffusion in Ni-
Al was perfectly reproduced by direct self-diffusion simulations. The origin of
the phenomenon was elucidated in terms of an increase of the NNN Al jump
frequency caused by the generation of structural Ni-vacancies. KMC simulations
of diffusion couple experiment were performed by incorporating physical model of
vacancy source and sinks and assuming that equilibrium vacancy concentration
in the system is achieved much faster than the equilibrium atomic configuration.
Semi grand canonical Monte Carlo (SGCMC) algorithm implemented in the KMC
code generated on-line vacancy concentrations locally equilibrated according
to the virtual atomic configuration in the sample. The evaluated interdiffusion
coefficients, as well as the correlation and Kirkendal effects resulting from the
simulation of Ising type models of binary disordered and ordered systems were
analyzed.
Biography
Rafal Kozubski has completed his PhD from the Jagiellonian
University in Kraków in 1984. He was serving as a Postdoctoral
Fellow at the Strasbourg Institute of Physics and Chemistry of
Materials (IPCMS), France from 1987 to 1988. He has served
as a Lise-Meitner Fellow, the Institute for Solid State Physics,
University of Vienna, Austria from Oct’ 1993 to Sep’ 1995.. In
2006, he was appointed as a Full Professor in the Jagiellonian
University in Kraków, Poland. His international experience
includes International Fellowship at the Queen’s University
in Belfast (2006-2008) and Visiting Professorships at the L
Pasteur University in Strasbourg/University of Strasbourg,
France (2007-2011). In 2016, he was appointed as a Conjoint
Professor of the University of Newcastle, Australia. He has
published over 100 scientific papers in international reviewed
journals and is an Author of over 150 communications on
international conferences.
Vacancy mediated self- and inter-diffusion in
intermetallics: kinetic Monte Carlo simulation
Rafal Kozubski1, J Betlej1, P Sowa1, G E
Murch2 and I V Belova2
1Marian Smoluchowski Institute of Physics, Jagiellonian University,
Poland
2Centre for Mass and Thermal Transport in Engineering Materials,
The University of Newcastle, Australia
Rafal Kozubski et al., Nano Res Appl Volume:4
DOI: 10.21767/2471-9838-C6-023