Related papers: Atomistic Relaxation Process in a Ni3Al Ordered Ph…
The demand for classical-quantum hybrid algorithms to solve large-scale combinatorial optimization problems using quantum annealing (QA) has increased. One approach involves obtaining an approximate solution using classical algorithms and…
Aluminum nanoparticles (ANPs) are among the most energy-dense solid fuels, yet the atomic mechanisms governing their transition from passivated particles to explosive reactants remain elusive. This stems from a fundamental computational…
A formalism for the vacancy formation energies in random alloys within the single-site mean-filed approximation, where vacancy-vacancy interaction is neglected, is outlined. It is shown that the alloy configurational entropy can…
A Monte Carlo simulation study of the vacancy-assisted domain-growth in asymmetric binary alloys is presented. The system is modeled using a three-state ABV Hamiltonian which includes an asymmetry term, not considered in previous works. Our…
In Valence Change Memory (VCM) cells, the conductance of an insulating switching layer is reversibly modulated by creating and redistributing point defects under an external field. Accurate simulations of the switching dynamics of these…
The so-called matrix-element method (MEM) has long been used successfully as a classification tool in particle physics searches. In the presence of invisible final state particles, the traditional MEM typically assigns probabilities to an…
The Stochastic Weighted Particle Method (SWPM) of Rjasanow and Wagner is a generalization of the Direct Simulation Monte Carlo method for computing the probability density function of the velocities of a system of interacting particles for…
Electron spin relaxation in bulk III-V semiconductors is investigated from a fully microscopic kinetic spin Bloch equation approach where all relevant scatterings, such as, the electron--nonmagnetic-impurity, electron-phonon,…
Algorithmic cooling (AC) is a method to purify quantum systems, such as ensembles of nuclear spins, or cold atoms in an optical lattice. When applied to spins, AC produces ensembles of highly polarized spins, which enhance the signal…
Coherent quantum systems are a key resource for emerging quantum technology. Solid-state spin systems are of particular importance for compact and scalable devices. However, interaction with the solid-state host degrades the coherence…
In this work, molecular mechanics simulations were performed using a modified embedded-atom method (MEAM) potential to generate the stress-strain responses of a series of n-alkane molecules from ethane (C$_2$H$_6$) to undecane…
A polymer chain containing $N$ monomers confined in a finite cylindrical tube of diameter $D$ grafted at a distance $L$ from the open end of the tube may undergo a rather abrupt transition, where part of the chain escapes from the tube to…
We have developed a methodology to study the thermodynamics of order-disorder transformations in n-component substitutional alloys that combines nonequilibrium methods, which can efficiently compute free energies, with Monte Carlo…
Solid solutions occur when multiple chemical species share sites of a common crystal lattice. Although the single site occupation is random, chemical interaction preferences bias the occupation probabilities of neighboring sites, and this…
Colloidal systems offer the ideal conditions to study the nucleation process, both from an experimental viewpoint, due to their relative large size and long time-scales, and from a modeling point of view, due to the tunability of their…
Topology optimization (TO) is a well-established methodology for structural design under user-defined constraints, e.g. minimum volume and maximum stiffness. However, such methods have traditionally been applied to static, deterministic…
In a random ray method of neutral particle transport simulation, each iteration begins by sampling a set of rays before proceeding to solve the characteristic transport equation along the linear paths the rays follow. Historically,…
Switching interacting particle systems studied in probability theory are the stochastic processes of hopping particles on a lattice made up of slow and fast particles, where the switching between these types of particles occurs randomly at…
Building on the work in \cite{BCH15,CH18,TIVP17}, in this article we propose and study a simple, geometrically constrained, probabilistic algorithm geared towards capturing some aspects of the nucleation in shape-memory alloys. As a main…
Processing-in-memory (PIM) is a promising computing paradigm to tackle the "memory wall" challenge. However, PIM system-level benefits over traditional von Neumann architecture can be reduced when the memory array cannot fully store all the…