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In this thesis, a computational framework for microstructural modelling of transverse behaviour of heterogeneous materials is presented. The context of this research is part of the broad and active field of Computational Micromechanics,…
Machine learning-based compact models provide a rapid and efficient approach for estimating device behavior across multiple input parameter variations. In this study, we introduce two reverse-design algorithms that utilize these compact…
Viscoelasticity plays a key role in many practical applications and in different reasearch fields, such as in seals, sliding-rolling contacts and crack propagation. In all these contexts, a proper knowledge of the viscoelastic modulus is…
We propose a hysteretic model for electromechanical coupling in piezoelectric materials, with the strain and the electric field as inputs and the stress and the polarization as outputs. This constitutive law satisfies the thermodynamic…
In this review we introduce computer modelling and simulation techniques which are used for ferrimagnetic materials. We focus on models where thermal effects are accounted for, atomistic spin dynamics and finite temperature macrospin…
In this work, we develop a combined convolutional neural networks (CNNs) and finite element method (FEM) to examine the effective thermal properties of composite phase change materials (CPCMs) consisting of paraffin and copper foam. In this…
We describe in this work the numerical treatment of the Filament Based Lamellipodium Model (FBLM). The model itself is a two-phase two-dimensional continuum model, describing the dynamics of two interacting families of locally parallel…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
In this paper, we study applications of the virtual element method (VEM) for simulating the deformation of multiphase composites. The VEM is a Galerkin approach that is applicable to meshes that consist of arbitrarily-shaped polygonal and…
Atomistic-continuum multiscale modelling is becoming an increasingly popular tool for simulating the behaviour of materials due to its computational efficiency and reliable accuracy. In the case of ferromagnetic materials, the atomistic…
Modeling the unusual mechanical properties of metamaterials is a challenging topic for the mechanics community and enriched continuum theories are promising computational tools for such materials. The so-called relaxed micromorphic model…
In this paper, we analyze the embedding cell method, an algorithm which has been developed for the numerical homogenization of metal-ceramic composite materials. We show the convergence of the iteration scheme of this algorithm and the…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
This work presents a modeling framework to represent the thermomechanical behavior of complex materials based on micromechanical dynamics. The framework is applied to nuclear fuel rod elements composed of Zircaloy-2 cladding tubes and…
In this paper, we study the itinerant ferromagnetic phase in multi-component fermionic systems with symplectic (Sp(4), or isomorphically SO(5)) symmetry. Two different microscopic models have been considered and an effective field theory…
We present an efficient numerical method for simulating the low-energy properties of disordered many-particle systems. The method which is based on the quantum-chemical configuration interaction approach consists in diagonalizing the…
A stochastic model for polarization switching in tetragonal ferroelectric ceramics is introduced, which includes sequential 90{\deg}- and parallel 180{\deg}-switching processes and accounts for the dispersion of characteristic switching…
At present, many laboratories are performing experiments to simulate theoretical models of strongly correlated systems using cold atoms in optical lattices, a program referred to as "Quantum Simulation". It is hoped that these experiments…
Topologically interlocking architectures can generate tough ceramics with attractive thermo-mechanical properties. This concept can make the material design pathway a challenging task, since modeling the whole design space is neither…
Ferroelectricity can exist in elemental phases as a result of charge transfers between atoms occupying inequivalent Wyckoff positions. We investigate the emergence of ferroelectricity in two-dimensional elemental materials with buckled…