Related papers: Atomic-scale modeling of superalloys
Quantum thermodynamics is a powerful theoretical tool for assessing the suitability of quantum materials as platforms for novel technologies. In particular, the modeling of quantum cycles allows us to investigate the heat changes and work…
We show that the principles of a ''complete physical theory'' and the conclusions of the standard quantum mechanics do not irreconcilably contradict each other as is commonly believed. In the algebraic approach, we formulate axioms that…
The scope of this work is to provide a self-contained introduction to a selection of basic theoretical aspects in the modeling and control of quantum mechanical systems, as well as a brief survey on the main approaches to control synthesis.…
In my talk I will present an overview of our recent work involving the use of supersymmetric quantum mechanics (SUSY-QM). I begin by discussing the mathematical underpinnings of SUSY-QM and then discuss how we have used this for developing…
Quantum link models provide an alternative non-perturbative formulation of Abelian and non-Abelian lattice gauge theories. They are ideally suited for quantum simulation, for example, using ultracold atoms in an optical lattice. This holds…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…
Atomistic simulations are used to test the equations of continuum contact mechanics in nanometer scale contacts. Nominally spherical tips, made by bending crystals or cutting crystalline or amorphous solids, are pressed into a flat, elastic…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
Accurate models of precipitation kinetics are essential to control and design structural materials. These models are highly sensitive to the thermodynamic description of precipitates. We use atomistic simulations of a model Fe-Cr system to…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
This dissertation is founded on the central notion that structural correlations in dense fluids, such as dense gases, liquids, and glasses, are directly related to fundamental interatomic forces. This relationship was identified early in…
Metastability and its relaxation mechanisms challenge our understanding of the stability of quantum many-body systems, revealing a gap between the microscopic dynamics of the individual components and the effective descriptions used for…
{It is necessary to understand the dynamics of the atomic gas to use complex modeling and to carry out detailed comparisons between theoretical models and observations.}{In a companion paper, we present high resolution bidimensional…
A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on a novel control of…
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles…
Understanding and mastering the mechanical properties of metallic nanoparticles is crucial for their use in a wide range of applications. In this context, we use atomic-scale (Molecular Dynamics) and continuous (Finite Elements)…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
Quantifying the population of nanoscale defects that are formed in metals and alloys exposed to extreme radiation environments remains a pressing challenge in materials science. These defects both fundamentally alter material properties and…
An atomistic approach is used to investigate finite-temperature properties of ferroelectric nanodots that are embedded in a polarizable medium. Different phases are predicted, depending on the ferroelectric strengths of the material…