Related papers: Determining phase transition using potential energ…
We have obtained effective medium theory (EMT) interatomic potential parameters suitable for studying Cu-Mg metallic glasses. We present thermodynamic and structural results from simulations of such glasses over a range of compositions. We…
The surface is known to intercept energy from bombarding particles. This energy then spreads over the surface. Before now, it has always been said that the distribution of this energy landing on the surface is always Gaussian. However, in…
We present the results of a series of calculations studying the collapse of molecular cloud cores performed using a three-dimensional smoothed particle hydr odynamics code with radiative transfer in the flux-limited diffusion approximation.…
Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…
While several studies confirmed that machine-learned potentials (MLPs) can provide accurate free energies for determining phase stabilities, the abilities of MLPs for efficiently constructing a full phase diagram of multi-component systems…
Differential cross sections and analyzing powers for elastic scattering from, and for inelastic proton scattering to a set of $2^+_1$ states in, ${}^{12}$C, ${}^{20}$Ne, ${}^{24}$Mg, ${}^{28}$Si and ${}^{40}$Ca, and for a set of energies…
Understanding electron energy dynamics in low-temperature plasmas such as capacitively coupled plasmas (CCPs), including energy absorption, conversion, transport, and dissipation, is essential for interpreting discharge physics and process…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
Machine Learning Interatomic Potentials (MLIPs) are a modern computational method that allows achieving near-quantum mechanical accuracy (DFT) while still describing large-scale systems in molecular dynamics (MD) simulations. In this work,…
Two-dimensional melting transitions for model colloids in presence of a one-dimensional external periodic potential are investigated using Monte Carlo simulation and Finite Size Scaling techniques. Here we explore a hard disk system with…
The high-pressure melting diagram of iron is a vital ingredient for the geodynamic modeling of planetary interiors. Nonetheless, available data for molten iron show an alarming discrepancy. Herein, we propose an efficient one-phase approach…
In the present work we detail how the many-body potential energy landscape of interatomic potentials for carbon can be explored by utilising the nested sampling algorithm, allowing the calculation of their pressure-temperature phase diagram…
We conduct molecular dynamics simulations of 887 and 1389-atom decahedral platinum nanoparticles using an embedded atom potential. By constructing microcanonical caloric curves, we identify structural transitions from decahedral to fcc in…
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,…
In the study of phase transitions a very few models are accessible to exact solution. In the most cases analytical simplifications have to be done or some numerical technique has to be used to get insight about their critical properties.…
A precision measurement of the photoionization of pure sodium and potassium nanoparticles isolated in a beam enabled an accurate determination of their work functions as a function of temperature. In addition to resolving and quantifying…
Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…
An embedded-domain phase-field formalism is used for studying phase transformation pathways in bimetallic nanoparticles (BNPs). Competition of bulk and surface-directed spinodal decomposition processes and their interplay with capillarity…
In a Quark-Gluon Plasma (QGP), the fundamental building blocks of matter, quarks and gluons, are under extreme conditions of temperature and density. A QGP could exist in the early stages of the Universe, and in various objects and events…
The in silico exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level. Recently, machine learning tools gained a lot of…