Related papers: Can experiment determine the stacking fault energy…
We developed a framework for predicting the energies and ground state configurations of native point defects, extrinsic dopants and impurities, and defect complexes across zinc blende-phase Cd/Zn-Te/Se/S compounds, important for CdTe-based…
HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifying…
The Standard Model Effective Field Theory (SMEFT) is a widely utilized framework for exploring new physics effects in a model-independent manner. In previous studies, Drell-Yan collider data has emerged as a promising signature due to its…
Mn enrichment at dislocations in Fe-Mn alloys due to segregation and spinodal decomposition along the dislocation line is studied via modeling and experimental characterization. To model these phenomena, both finite-deformation microscopic…
Differential scanning calorimetry (DSC) is a standard tool for studying precipitation and phase transformations in aluminum alloys, yet its relation to mechanical performance has so far remained mostly indirect. Here, we demonstrate that…
The search for effective field theory deformations of the Standard Model (SM) is a major goal of particle physics that can benefit from a global approach in the framework of the Standard Model Effective Field Theory (SMEFT). For the first…
The relative stability of SiC polytypes, changing with temperature, has been considered a paradox for about thirty years, due to discrepancies between theory and experiments. Based on ab-initio calculations including van der Waals…
We study the star formation efficiency (SFE) in simulations and observations of turbulent, magnetized, molecular clouds. We find that the probability density functions (PDFs) of the density and the column density in our simulations with…
The observation of room temperature sub-60 mV/dec subthreshold slope (SS) in MOSFETs with ferroelectric (FE) layers in the gate stacks or in series with the gate has attracted much attention. Recently, we modeled this effect in the…
This work addresses differences in predicted elastic fields created by dislocations either by the Phase Field Crystal (PFC) model, or by static Field Dislocation Mechanics (FDM). The PFC order parameter describes the topological content of…
We explore the effect of stacking fault defects on the transmission of forces in three-dimensional face-centered-cubic granular crystals. An external force is applied to a small area at the top surface of a crystalline packing of granular…
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…
Iron-based layered systems are of great interest because of their ability to tune effective material parameters such as magnetic anisotropy energy (MAE). The influence of the crystallographic structure of Fe, its thickness, and the presence…
Machine learning models using seismic emissions can predict instantaneous fault characteristics such as displacement in laboratory experiments and slow slip in Earth. Here, we address whether the acoustic emission (AE) from laboratory…
Plasticity modelling has long been based on phenomenological models based on ad-hoc assuption of constitutive relations, which are then fitted to limited data. Other work is based on the consideration of physical mechanisms which seek to…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
In contrast to bulk FeSe, which exhibits nematic order and low temperature superconductivity, atomic layers of FeSe reverse the situation, having high temperature superconductivity appearing alongside a suppression of nematic order. To…
Hydrogen-vacancy interactions play an important role in governing hydrogen transport and embrittlement in body-centered cubic (BCC) metals. In this study, a multiscale approach combining density functional theory (DFT) and kinetic Monte…
An estimate of the effective toughness of heterogeneous materials is proposed based on the Phase Field Fracture model implemented in an FFT homogenization solver. The estimate is based on the simulation of the deformation of representative…
Under plastic flow, multi-element high/medium-entropy alloys (HEAs/MEAs) commonly exhibit complex intermittent and collective dislocation dynamics owing to inherent lattice distortion and atomic-level chemical complexities. Using atomistic…