Related papers: A Generic and Automated Methodology to Simulate Me…
Our understanding of the three basic states of matter (solids, liquids and gases) is based on temperature and pressure phase diagrams with three phase transition lines: solid-gas, liquid-gas and solid-liquid lines. There are analytical…
We show evidence from computer simulations of a universal feature in the atoms dynamics of simple liquids that heralds the freezing transition. We develop a physically transparent model to shed light on the physics responsible for the…
Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…
I build a melting temperature database that contains approximately 10,000 materials. Based on the database, I build a machine learning model that predicts melting temperature in seconds. The model features graph neural network and residual…
Temperature is a fundamental regulator of chemical and biochemical kinetics, yet capturing nonlinear thermal effects directly from experimental data remains a major challenge due to limited throughput and model flexibility. Recent advances…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
Most research on the simulation of deformation and failure of metals has been and continues to be performed using the finite element method. However, the issues of mesh entanglement under large deformation, considerable complexity in…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
Modelling the sudden depressurisation of superheated liquids through nozzles is a challenge because the pressure drop causes rapid flash boiling of the liquid. The resulting jet usually demonstrates a wide range of structures, including…
Accurate prediction of temperature evolution is essential for understanding thermomechanical behavior in friction stir welding. In this study, molecular dynamics simulations were performed using LAMMPS to model aluminum friction stir…
A general theory for the melting of two dimensional solids explaining the universal and non-universal properties is an open problem up to date. Although the celebrated KTHNY theory have been able to predict the critical properties of the…
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is…
Predicting the outcome of jet-milling based on the knowledge of process parameters and starting material properties is a task still far from being accomplished. Given the technical difficulties in measuring thermodynamics, flow properties…
The present paper describes the development of a novel and comprehensive computational framework to simulate solidification problems in materials processing, specifically casting processes. Heat transfer, solidification and fluid flow due…
Irradiation-induced void swelling is a critical degradation mechanism for structural materials in nuclear reactors, dictating component operational lifespan and safety. While recent machine learning (ML) approaches have improved the…
Melting kinetics of polycrystalline materials is analyzed on the basis of a new model which explicitly couples homogeneous and heterogeneous melting mechanisms. The distinct feature of this approach lies in its ability to evaluate not only…
Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…
We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…
Chemical modelling serves two purposes in dynamical models: accounting for the effect of microphysics on the dynamics and providing observable signatures. Ideally, the former must be done as part of the hydrodynamic simulation but this…