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Online Lecture by prof. Helena Zapolsky

Atomistic modelling of phase transformation at large time and length scales: atomistic phase field approach

March 16, 2023 @ 15:00 16:30 CET

Speaker: prof. Helena Zapolsky,  University of Rouen (France).

Atomistic modelling of phase transformation at large time and length scales: atomistic phase field approach

In recent years, significant progress has been made by using molecular dynamic and Monte Carlo modelling to study the physical properties of materials at atomic level.
At the same time, recent advances in computational methodologies and massively parallel computers have made it possible to carry out the simulations containing several million of atoms. 
However, all these advances are not yet well suited to study slowly evolving systems with the typical diffusion time scale. 

Recently, the new approach, called “Quasi-particles Approach”, based on the Atomic Density Function theory, has been proposed to study the microstructural evolution in different types of materials at diffusion time scale keeping the atomic scale resolution.  

In this lecture, I will go back to the basics of this approach, introducing the principal equations and main assumptions.
Then, I will showcase examples of applications of this method to study the structure of grain boundaries, segregation phenomena at interfaces and displacive fcc/bcc phase transformations.

1.    O. Kapikranyan, H. Zapolsky, C. Domain, R. Patte, C. Pareige, B. Radiguet, P. Pareige « Atomic density function modeling of atomic structure of grain boundaries, Phys. Rev. B., v.89, 014111, 2014

2.    O. Kapikranian, H. Zapolsky, R. Patte, C. Pareige, B. Radiguet, and P. Pareige «Point defect absorption by grain boundaries in alpha iron by atomic density function modelling” Phys.Rev.B 92, (2015) pp.224106.

3.    H. Zapolsky “Kinetics of pattern formation: mesoscopic and atomistic modelling” ORDER, DISORDER AND CRITICALITY, Advanced Problems of Phase Transition Theory, Volume IV, ,pp 153-193,       Ed. Y. Holovach, World Scientific Publishing Co. 2015.

4.    M. Lavrskyi, H. Zapolsky, A.G. Khachaturyan « Quasiparticle Approach to Diffusional Atomic Scale Self-Assembly of Complex Structures: from Disorder to Complex Crystals and Double Helix Polymers »,       Nature Parther Journal Computational Materials, 18 janvier, 2016.

5.    G Demange, M Lavrskyi, K Chen, X Chen, ZD Wang, R Patte, H Zapolsky « Atomistic study of the fcc→ bcc transformation in a binary system: Insights from the Quasi-particle Approach” Acta Mat., 226, 117599 2022.

This session was chaired by prof. Joakim Odqvist (KTH Royal Institute of Technology, Sweden).

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