Related papers: BraWl: Simulating the thermodynamics and phase sta…
Much work has been devoted to analysing thermodynamic models for solid dispersions with a view to identifying regions in the phase diagram where amorphous phase separation or drug recrystallization can occur. However, detailed partial…
This work presents a consistent formulation of the structural phase-field-crystal model of substitutional binary alloys that allows for the description phases of unequal densities, a key feature in solidification. We further develop the…
The ever-increasing power of supercomputers coupled with highly scalable simulation codes have made molecular dynamics an indispensable tool in applications ranging from predictive modeling of materials to computational design and discovery…
Nanoscale heterogeneity (including size, shape, strain, and defects) significantly impacts material properties and how they function. Bragg coherent x-ray imaging methods have emerged as a powerful tool to investigate, in three-dimensional…
The widespread popularity of replica exchange and expanded ensemble algorithms for simulating complex molecular systems in chemistry and biophysics has generated much interest in enhancing phase space mixing of these protocols, thus…
The Lattice Boltzmann method (LBM) offers a powerful and versatile approach to simulating diverse hydrodynamic phenomena, spanning microfluidics to aerodynamics. The vast range of spatiotemporal scales inherent in these systems currently…
We provide an algorithm based on weighted-ensemble (WE) methods, to accurately sample systems at steady state. Applying our method to different one- and two-dimensional models, we succeed to calculate steady state probabilities of order…
Data driven approaches have the potential to make modeling complex, nonlinear physical phenomena significantly more computationally tractable. For example, computational modeling of fracture is a core challenge where machine learning…
Bragg Coherent Diffraction Imaging (BCDI) is a powerful strain imaging tool, often limited by beam-induced sample instability for small particles and high power densities. Here, we devise and validate an adapted diffraction volume assembly…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
Computational homogenization is the gold standard for concurrent multi-scale simulations (e.g., FE2) in scale-bridging applications. Experimental and synthetic material microstructures are often represented by 3D image data. The…
In an effort to develop a rapid, reliable, and cost-effective method for predicting the structure of single-phase high entropy alloys, a Graph Neural Network (ALIGNN-FF) based approach was introduced. This method was successfully tested on…
Atomistic simulations of thermodynamic properties of magnetic materials rely on an accurate modelling of magnetic interactions and an efficient sampling of the high-dimensional spin space. Recent years have seen significant progress with a…
Extreme learning machine (ELM) as a neural network algorithm has shown its good performance, such as fast speed, simple structure etc, but also, weak robustness is an unavoidable defect in original ELM for blended data. We present a new…
We introduce SoliDualSPHysics, a novel open-source and GPU-accelerated software that extends DualSPHysics to enable the numerical simulation of hyperelastic, finite-strain plastic, and brittle fracture behavior in deformable solids within a…
Phase-space representations are a family of methods for dynamics of both bosonic and fermionic systems, that work by mapping the system's density matrix to a quasi-probability density and the Liouville-von Neumann equation of the…
This article describes blavaan, an R package for estimating Bayesian structural equation models (SEMs) via JAGS and for summarizing the results. It also describes a novel parameter expansion approach for estimating specific types of models…
Artificial intelligence can rapidly propose candidate phases and structures from X-ray diffraction (XRD), but these hypotheses often fail in downstream refinement because peak intensities cannot be stably assigned under severe overlap and…
Bragg coherent diffraction imaging (BCDI) is a unique and powerful method for tracking three-dimensional strain fields non-destructively. While BCDI has been successfully applied to many scientific research fields and receives high demands,…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…