Related papers: $\textit{Ab initio}$ construction of full phase di…
Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling…
Interatomic potential models based on machine learning (ML) are rapidly developing as tools for materials simulations. However, because of their flexibility, they require large fitting databases that are normally created with substantial…
Using the isothermal molecular dynamics (MD), coalescence/sintering of Au nanoparticles (NPs) was simulated by employing the Nose-Hoover thermostat. The MD simulation was realized by using the well-known open program LAMMPS, its version for…
Phase transitions among Mg2SiO4 and its high-pressure polymorphs (wadsleyite and ringwoodite) are central to mantle dynamics and deep-mantle material cycling. However, the locations and Pressure-Temperature (P-T) dependences of these phase…
We present large-scale molecular dynamics (MD) simulations based on a machine-learning interatomic potential to investigate the wet etching behavior of various GaN facets in alkaline solution-a process critical to the fabrication of…
Recent application of neural networks (NNs) to modeling interatomic interactions has shown the learning machines' encouragingly accurate performance for select elemental and multicomponent systems. In this study, we explore the possibility…
The relative thermodynamic stability of surface reconstructions including vacancies, adatoms and additional layers on both CaO and MnO$_{2}$ terminations is calculated to predict the surface phase diagram of…
Computational modeling is an integral part of catalysis research. With it, new methodologies are being developed and implemented to improve the accuracy of simulations while reducing the computational cost. In particular, specific…
Accurate prediction of surface energies and stabilities is essential for materials design, yet first-principles calculations remain computationally expensive and most existing interatomic potentials are trained only on bulk systems. Here,…
The accurate prediction of phase diagrams is of central importance for both the fundamental understanding of materials as well as for technological applications in material sciences. However, the computational prediction of the relative…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
We report quantum Monte Carlo (QMC), plane-wave density-functional theory (DFT), and interatomic pair-potential calculations of the zero-temperature equation of state (EOS) of solid neon. We find that the DFT EOS depends strongly on the…
Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce the training data. However, NN predictions are only reliable…
We investigate the phase structure and the equation of state (EoS) for dense two-color QCD at low temperatures, $T = 40$ MeV ($32^4$ lattice) and $T = 80$ MeV ($16^4$ lattice). A rich phase structure below the pseudo-critical temperature…
Understanding the process of multiphase fluid flow through porous media is crucial for many climate change mitigation technologies, including CO$_2$ geological storage, hydrogen storage, and fuel cells. However, current numerical models are…
In this work, an assessment of the CALPHAD method trained on only density functional theory (DFT) data is performed for the Li-Si binary system, as a case study. Using a parameter sampling approach based on the Bayesian Error Estimation…
Using path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD) simulation methods, we compute a coherent equation of state (EOS) of nitrogen that spans the liquid, warm dense matter (WDM), and plasma regimes.…
We construct the equation of state (EoS) of QCD based on the finite chemical potential information from the functional QCD approaches, with the assistance of the lattice QCD EoS. The obtained EoS is consistent with the up-to-date…
Ti-N material system have range of compounds with different stoichiometry like Ti2N, Ti3N2, Ti6N5, Ti4N3 alongwith Ti , TiN and solid solutions of N in Ti with a maximum of 23% solubility. In this work, we develop an interatomic potential…
We compute the phase separation of the immiscible liquid alloy Fe-Cu-Ni. Our computational approach uses a virtual semigrand canonical Widom approach to determine differences in excess chemical potentials between different species. Using an…