Related papers: BraWl: Simulating the thermodynamics and phase sta…
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…
We propose convenient inferential methods for potentially nonstationary multivariate unobserved components models with fractional integration and cointegration. Based on finite-order ARMA approximations in the state space representation,…
Starting from a linear fractional representation of a linear system affected by constant parametric uncertainties, we demonstrate how to enhance standard robust analysis tests by taking available (noisy) input-output data of the uncertain…
Crystal structures of simple metals and binary alloy phases based on the close-packed hexagonal structure are analyzed within the model of Fermi sphere-Brillouin zone interactions to understand distortions and superlattices. Examination of…
We establish a high-resolution, high-performance, and high-confidence compressible multiphysics system in a Cartesian grid with irregular boundary topologies to simulate intensive blast waves propagating in large-scale and extremely complex…
The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the estimation of their thermodynamic…
This work introduces PhaseForgePlus -- a computationally efficient, fully open-source workflow for physically-informed CALPHAD model generation and parameter fitting. Using the Pt-W system as an example, we show that the integration of…
Understanding the dynamics of naturally fractured systems and fractured reservoirs in terms of flow, heat transport and fracture stability (e.g. induced seismicity) is important for a range of applications associated with waste water…
Reinforcement Learning (RL) has shown remarkable progress in simulation environments, yet its application to real-world robotic tasks remains limited due to challenges in exploration and generalization. To address these issues, we introduce…
Particle-stabilised emulsions are a cornerstone of soft matter science due to their broad application and fundamental relevance. Computer simulations provide key insights into the formation and behaviour of these emulsions, yet current…
The residualization procedure has been applied in many different fields to estimate models with multicollinearity. However, there exists a lack of understanding of this methodology and some authors discourage its use. This paper aims to…
Markov chain Monte Carlo methods are primarily used for sampling from a given probability distribution and estimating multi-dimensional integrals based on the information contained in the generated samples. Whenever it is possible, more…
In this work, we present a quantum Markov chain algorithm for many-body systems that utilizes a special phase of matter known as the Many-Body Localized (MBL) phase. We show how the properties of the MBL phase enable one to address the…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
We propose a highly versatile computational framework for the simulation of cellular blood flow focusing on extreme performance without compromising accuracy or complexity. The tool couples the lattice Boltzmann solver Palabos for the…
Flat histogram methods, such as Wang--Landau sampling, provide a means for high-throughput calculation of phase diagrams of atomistic/lattice model systems. Many parallelisation schemes with varying degrees of complexity have been proposed…
This paper presents an efficient and quantitative phase-field model for elastically heterogeneous alloys that ensures the two mechanical compatibilities$\unicode{x2014}$static and kinematic, in conjunction with chemical equilibrium within…
Rapid progress in aberration corrected electron microscopy necessitates development of robust methods for the identification of phases, ferroic variants, and other pertinent aspects of materials structure from imaging data. While…
We propose a multi-fidelity Bayesian emulator for the analysis of the Weather Research and Forecasting (WRF) model when the available simulations are not generated based on hierarchically nested experimental design. The proposed procedure,…