Related papers: A Surface Stacking Fault Energy Approach to Predic…
Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the…
Spiking Neural Networks (SNNs), inspired by biological intelligence, have long been considered inherently energy-efficient, making them attractive for resource-constrained domains such as space applications. However, recent comparative…
Frictional motion is harder to initiate than to sustain, as evident when pushing a heavy object. This disparity between static and kinetic friction drives instabilities and stick-slip dynamics in systems ranging from nanodevices and MEMS to…
The competition between deformation twinning and dislocation slip underpins the evolution of mesoscale plasticity in face-centered cubic materials. While competition between these mechanisms is known to be related to the critical features…
The main contribution of this paper is to study the spin caloritronic effects in defected graphene/silicene nanoribbon (GSNR) junctions. Each step-like GSNR is subjected to the ferromagnetic exchange and local external electric fields, and…
We consider the surface melting of metal nanowires by solving a phenomenological two-parabola Landau model and by conducting molecular dynamics simulations of nickel and aluminium nanowires. The model suggests that surface melting will…
We present an automated benchmarking suite for face-centered-cubic (FCC) nickel that evaluates 47 quantitative metrics spanning both standard tests (equation of state, elastic constants, surface energies and phonons) and…
The consistent and computationally efficient stochastic statistical approach (SSA) is suggested to study kinetics of nucleation and evolution of nano-sized precipitates in alloys. An important parameter of the theory is the size of locally…
The quantitative phase-field approach has been adapted to model solidification in the presence of Metal Matrix Nanocomposites (MMNCs) in a single-component liquid. Nanoparticles of fixed size and shape are represented by additional fields.…
Important physical observations in rupture dynamics such as static fault friction, short-slip, self-healing, and supershear phenomenon in cracks are studied. A continuum model of rupture dynamics is developed using the field dislocation…
We have investigated the role of temperature and magnetic effects on the stacking-fault energy (SFE) in pure austenitic iron based on Density Functional Theory (DFT) calculations. Using the axial next-nearest-neighbor Ising (ANNNI) model,…
Accurate crystal structure prediction (CSP) requires accounting for finite-temperature and nuclear quantum effects, yet first-principles evaluation of the free energy surface (FES) remains prohibitive for high-throughput searches. We…
Manganese sulfide (MnS) is a p-type magnetic semiconductor whose physicochemical properties are sensitive to nanocrystal (NC) morphology, yet the thermodynamic driving forces governing morphology across MnS polymorphs remain poorly…
The well established macroscopic-microscopic (mac-mic) description of nuclear fission enables the prediction of fission fragment yields for a broad range of fissioning systems. In this work, we present several key enhancements to this…
Stacking fault energy (SFE) is an essential parameter for characterizing mechanical properties. However, in high entropy alloys (HEAs), the local chemical environment varies significantly across different stacking fault planes, resulting in…
Specialized hardware accelerators have been designed and employed to maximize the performance efficiency of Spiking Neural Networks (SNNs). However, such accelerators are vulnerable to transient faults (i.e., soft errors), which occur due…
High strength 7xxx Al-alloys are currently commonly used in aerospace and are expected to be increasingly employed in the automotive sector for weight reduction purposes. These alloys can however be sensitive to stress-corrosion cracking…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
Dimension reduction procedure is the recipe to represent defects in two dimensional dislocation dynamics according to the changes in the geometrical properties of the defects triggered by different conditions such as radiation, high…
We derive the transient-time correlation function (TTCF) expression for the computation of phase variables of inhomogenous confined atomistic fluids undergoing boundary-driven planar shear (Couette) flow at constant pressure. Using…