Related papers: Can experiment determine the stacking fault energy…
This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevant metals for the CO2 reduction reaction (CO2RR). By…
We present an \emph{Effective Static Approximation} (ESA) to the local field correction (LFC) of the electron gas that enables highly accurate calculations of electronic properties like the dynamic structure factor $S(q,\omega)$, the static…
We consider the diphoton excess observed by ATLAS and CMS using the most up-to-date data and estimate the preferred enhancement in the production rate between 8 TeV and 13 TeV. Within the framework of effective field theory (EFT), we then…
We use DFT to compute core structures of $a_0[100](010)$ edge, $a_0[100](011)$ edge, $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations in bcc Fe. The calculations use flexible boundary…
The elastocaloric effect (ECE) is a thermodynamic quantity relating changes in entropy to changes in strain experienced by a material. As such, ECE measurements can provide valuable information about the entropy landscape proximate to…
A metastable state, characterized by a low degree of mass localization is identified using Density Functional Theory. This free energy minimum, located through the proper evaluation of the competing terms in the free energy functional, is…
We have computed the correlated electronic structure of FeSe and its dependence on the A1g mode versus compression. Using the self-consistent density functional theory - dynamical mean field theory (DFT-DMFT) with continuous time quantum…
Predicting the ground state of alloy systems is challenging due to the large number of possible configurations. We identify an easily computed descriptor for the stability of binary surface alloys, the effective coordination number…
Experimental Modal Analysis (EMA) has been widely used to identify structural dynamic properties, including natural frequencies, damping ratios, and mode shapes, for structural integrity assessment. The Poly-reference Least Squares Complex…
We develop an experimental double-model analysis, combined with density-functional theory (DFT), to explore the origins of dynamic hyperfine interactions (HFIs) linked to the electron-capture decay ''aftereffects ''(ECAE) phenomenon. This…
In this study the dynamic behaviour of perforated microplates oscillating under the effect of squeeze film damping is analyzed. A numerical approach is adopted to predict the effects of damping and stiffness transferred from the surrounding…
Interfacial deposition stability between Li metal and a solid electrolyte (SE) is important in preventing interfacial contact loss, mechanical fracture, and dendrite growth in Li-metal solid-state batteries (SSB). In this work, we…
Stepped well-ordered semiconductor surfaces are important as nanotemplates for the fabrication of one-dimensional nanostructures which are candidates of intriguing electronic properties. Therefore a detailed understanding of the underlying…
Compositionally graded alloys (CGAs) are often proposed for use in structural components where the combination of two or more alloys within a single part can yield substantial enhancement in performance and functionality. For these…
This study investigates the mode I intra-laminar fracture and size effect in Discontinuous Fiber Composites (DFCs). Towards this goal, the results of fracture tests on geometrically-scaled Single Edge Notch Tension (SENT) specimens are…
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…
The properties of iron-based superconductors (Fe-SCs) can be varied dramatically with the introduction of dopants and atomic defects. As a pressing example, FeSe, parent phase of the highest-$T_c$ Fe-SC, exhibits prevalent defects with…
This work assesses a classical density functional theory (DFT) model for predicting macroscopic static contact angles of pure substances and mixtures by comparison to own experimental data. We employ a DFT with a Helmholtz energy functional…
In many field electron emission experiments on single-walled carbon nanotubes (SWCNTs), the SWCNT stands on one of two well-separated parallel plane plates, with a macroscopic field FM applied between them. For any given location "L" on the…
By using quantitative information about the radiation diffuse-scattering intensity of the disordered f.c.c. substitutional alloy the Fourier component of mixing energies of atoms may be estimated. We have to use the measurement data of the…