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Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
The charge dynamics of the copper oxide materials in the underdoped and optimal doped regimes is studied within the framework of the fermion-spin theory. The conductivity spectrum shows the non-Drude behavior at low energies and unusual…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
Various condensed phases of water, spanning from the liquid state to multiple ice phases, have been systematically investigated under extreme conditions of pressure and temperature to delineate their stability boundaries. This study focuses…
Conditioning of a metal structure in a high-voltage system is the progressive development of resistance to vacuum arcing over the operational life of the system. This is, for instance, seen during the initial operation of radio frequency…
We study experimentally the dissipative dynamics of ultracold bosonic gases in a dynamic disorder potential with tunable correlation time. First, we measure the heating rate of thermal clouds exposed to the dynamic potential and present a…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
The aim of the present work is to introduce a thermodynamic model to describe the growth of an oxide layer on a metallic substrate. More precisely, this paper offers a study of oxygen dissolution into a solid, and its consequences on the…
1. Introduction 2. Molecular dynamics simulation of amorphous carbon structures 3. Atomistic simulation of the bombardment process during the BEN phase of diamond CVD 4. Growth of amorphous silicon 5. One-dimensional hopping in disordered…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
Motivated by an experimental finding on the density of supercooled water at high pressure [O. Mishima, J. Chem. Phys. 133, 144503 (2010)] we performed atomistic molecular dynamics simulations study of bulk water in the isothermal-isobaric…
(Abridged, full abstract available in the text) The main goal of the study presented in this thesis was to perform in-situ investigations on deformation structures in plastically deformed polycrystalline copper at low degrees (<5%) of…
Iron represents the principal constituent of the Earth's core, but its high-pressure melting diagram remains ambiguous. Here we present a simple analytical approach to predict the melting properties of iron under deep-Earth conditions. In…
The pair-interactions U_{ij}(r) determine the thermodynamics and linear transport properties of matter via the pair-distribution functions (PDFs), i.e., g_{ij}(r). Great simplicity is achieved if U_{ij}(r) could be directly used to predict…
To evaluate the stress level and damage of a reinforced concrete containment wall and its reaction to pressure variations, we implemented successive ultrasonic experiments on the exterior surface of the containment wall in the gusset area…
We study the collapse of an attractive atomic Bose-Einstein condensate prepared in the uniform potential of an optical-box trap. We characterise the critical point for collapse and the collapse dynamics, observing universal behaviour in…
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…
The thermodynamics framework of an interacting quantum gas trapped by an arbitrary external potential is reviewed. We show that for each confining potential, in the thermodynamic limit, there emerge "generalized" volume and pressure…
A better understanding of the relation between ore fragmentation and ore texture is a key to the energy efficient extraction of targeted minerals from low grade ore deposits. In this study, X-ray micro-computed tomography is employed to…
The wetting dynamics of liquid particles, from coated droplets to soft capsules, holds significant technological interest. Motivated by the need to simulate liquid metal droplet with an oxidize surface layer, in this work we introduce a…