相关论文: First-principles transition-state tensorial cluste…

Vacancy-mediated diffusion in multi-principal element alloys (MPEAs) remains poorly understood. Existing computational methods face challenges in connecting electronic structure to macroscopic transport coefficients due to the large number…

Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…

Kinetic Monte Carlo models parameterized by first principles calculations are widely used to simulate atomic diffusion. However, accurately predicting the activation energies for diffusion in substitutional alloys remains challenging due to…

Transition states, the first-order saddle points on the potential energy surfaces, govern the kinetics and mechanisms of chemical reactions and conformational changes. Locating them is challenging because transition pathways are…

The mobility of vacancies in alloys may limit dislocation climb. Using a combined density functional theory and kinetic Monte Carlo approach we investigate vacancy diffusion in Ni-Re, Ni-W, and Ni-Ta binary alloys up to 10 at.% solute…

Diffusion of atoms in solids is one of the most fundamental kinetic processes that ultimately governs many materials properties. Here, we report on a combined first-principles and kinetic Monte Carlo study of macroscopic diffusion…

Multi-echo Gradient Echo (mGRE) sequences provide valuable quantitative parametric maps, such as Quantitative Susceptibility Mapping (QSM) and transverse relaxation rate (R2*), sensitive to tissue iron and myelin. However, structural…

We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…

We investigate transient clustering dynamics in nonlocal aggregation-diffusion systems from an energetic perspective. Starting from a stochastic interacting particle system, we study the associated macroscopic McKean-Vlasov equation on the…

Lying-standing transitions in the first molecular monolayer at organic-inorganic interfaces strongly influence interface dipoles, energy-level alignment, and growth modes, yet their collective kinetics remain difficult to predict. Here, we…

We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…

We introduce a learning-guided motion planning framework that generates seed trajectories using a diffusion model for trajectory optimization. Given a workspace, our method approximates the configuration space (C-space) obstacles through an…

Multi-principal element alloys (MPEAs) are exciting systems showing remarkable properties compared to conventional materials due to their exceedingly large compositional space and spatially varying chemical environment. However, predicting…

First principles phase diagram calculations, that included van der Waals interactions, were performed for the bulk transition metal dichalcogenide system $(1-X) \cdot WS_{2} - (X) \cdot WTe_{2}$. To obtain a converged phase diagram, a…

Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structure stability and increased resistance to radiation damage. Despite sensitivity of mechanical behavior to…

We introduce a residence-time approach (RTA) for determining position-dependent diffusivities from biased molecular dynamics simulations. The method is formulated for trajectory segments in which the effective drift along the transport…

A coagulation-decoagulation model is introduced on a chain of length L with open boundary. The model consists of one species of particles which diffuse, coagulate and decoagulate preferentially in the leftward direction. They are also…

Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-component alloys, the cluster expansion (CE) technique has…

Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…

Cosmic ray (CR) transport is usually modeled with a single diffusion coefficient, but this description captures only the growth of the variance and not the full transport process. Distinct transport mechanisms can share the same effective…