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Finite-temperature effects can be included by calculating the vibrations properties and this can greatly improve the fidelity of computational screening. An important challenge for DFT-based screening is the sensitivity of the predictions…
Infrared and Raman spectra of the three chiral molecular conductors (EDT-TTF-OX)_2AsF_6, comprising two salts based on enantiopure EDT-TTF-OX donor molecules and one based on their racemic mixture, have been measured as a function of…
Tracer diffusion of all constituting elements is studied at various temperatures in a series of (CoCrFeMn)$_{100-x}$Ni$_x$ alloys with compositions ranging from pure Ni to the equiatomic CoCrFeMnNi high-entropy alloy. At a given homologous…
Understanding the oxidation and reduction mechanisms of catalytically active transition metal nanoparticles is important to improve their application in a variety of chemical processes. In nanocatalysis the nanoparticles can undergo…
The temperature dependence of mechanical properties of steel nanowires with varying carbon content was studied using molecular dynamics simulations. Four interatomic potentials were assessed, with the Modified Embedded Atom Method (MEAM)…
This thesis is a theoretical study of thermodynamic, point-defect formation and diffusion properties in Fe-Ni alloys with a focus on the magnetochemical effects. The results are derived from density functional theory (DFT) calculations and…
This paper presents a novel methodology for fast simulation and analysis of transient heat transfer. The proposed methodology is suitable for real-time applications owing to (i) establishing the solution method from the viewpoint of…
Reactions involving adsorbates on metallic surfaces and impurities in bulk metals are ubiquitous in a wide range of technological applications. The theoretical modelling of such reactions presents a formidable challenge for theory because…
We describe an easily implementable method for non-destructive measurements of ultracold atomic clouds based on dark field imaging of spatially resolved Faraday rotation. The signal-to-noise ratio is analyzed theoretically and, in the…
In this work we present a molecular dynamics simulation of a FFM experiment. The tip-sample interaction is studied by varying the normal force in the tip and the temperature of the surface. The friction force, cA, at zero load and the…
A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…
We show that alloying with rare earth metals (REMs) can dramatically improve the machineability of a range of titanium alloys, even though the REM is not incorporated in the alloy matrix. The mechanism for this is that under cutting, shear…
Lattice dynamical methods used to predict phase-transformations in crystals typically evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the…
We present an electron tomography method that allows for the identification of hundreds of electrocatalyst nanoparticles with one-to-one correspondence before and after electrochemical aging. This method allows us to track, in…
Corrosion of steel bars in reinforced cement concrete (RCC) structures leads to premature deterioration and increase in life cycle maintenance costs. Non-destructive testing (NDT) of incipient corrosion has been an impending task in this…
The coupling of an electron monochromator (EM) to a mass spectrometer (MS) has created a new analytical technique, EM-MS, for the investigation of electrophilic compounds. This method provides a powerful tool for molecular identification of…
Real-time acquisition of accurate machine parameters is of significance to achieving high performance in electric drives, particularly targeted for mission-critical applications. Unlike the saturation effects, the temperature variations are…
$\textit{In situ}$ environmental transmission electron microscopy (ETEM) is a powerful tool for observing structural modifications taking place in heterogeneous catalysts under reaction conditions. However, to strengthen the link between…
This pedagogical review presents the Shell Correction Method (SCM) and variants thereof, appropriate for describing shape deformations and electronic shell effects, energetics and decay pathways of metal-cluster fragmentation processes…
Measurements of the electron's electric dipole moment (eEDM) are demanding tests of physics beyond the Standard Model. We describe how ultracold YbF molecules could be used to improve the precision of eEDM measurements by two to three…