SKM 2021 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 14: Condensed-Matter Simulations augmented by Advanced Statistical Methodologies (joint session DY/CPP)

CPP 14.1: Vortrag

Freitag, 1. Oktober 2021, 10:00–10:15, H2

Simple model to describe stability of thin domains — •Ruben Khachaturyan¹, Arne J. Klomp², Karsten Albe², and Anna Anna Grünebohm¹ — ¹Interdisciplinary Center for Advanced Materials Simulation, Ruhr-University Bochum — ²Department of Materials Science, Technical University of Darmstadt, Darmstadt, Germany

Ferro domains are important for contemporary electronics, particularly decreasing domain size allowing for denser information storage per unit area. Thermal fluctuations limit domain stability, which is the key property for ferroic data storage. Therefore the ability to estimate the expected lifetime of a domain is of crucial importance. In this work, we simulate 180° domains in BaTiO3 with different widths at various temperatures using ab initio based molecular dynamics simulation employing LAMMPS and feram codes. We then derived a model to analyze the lifetime of the domains depending on their width and temperature. The model treats domain walls as fluctuating strings. String stiffness reflects the information about energy for domain wall roughening and thermal fluctuations are considered as a field of random forces. Our findings allowed us to interpret the stochastic nature of thin domain collapses and identify associated energies. With further development of the model, we are planning to consider the behavior of ferroelastic and ferromagnetic domain walls.