Related papers: Ab Initio Construction of Interatomic Potentials f…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…
It has been a challenge to accurately simulate Li-ion diffusion processes in battery materials at room temperature using {\it ab initio} molecular dynamics (AIMD) due to its high computational cost. This situation has changed drastically in…
We discuss various approaches to modeling the interatomic interactions for molecular dynamics with special focus on the geometrical structural properties. The type of interactions considered are so called reactive force fields, i.e.…
A critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the limited availability of suitable interatomic potentials. Here, we introduce the Rapid Alloy Method for Producing Accurate General Empirical…
Evaluation of internal energy and the inter-atomic or ionic interactions in a crystal lattice usually requires precise calculation of lattice sums. This in the case of small nano-particles (as space-limited domains) presents several…
The past decade has witnessed a spectacular development of machine-learned interatomic potentials (MLIPs), to the extent that they are already the approach of choice for most atomistic simulation studies not requiring an explicit treatment…
Atomic nuclei are self-organized, many-body quantum systems bound by strong nuclear forces within femtometer-scale space. These complex systems manifest a variety of shapes, traditionally explored using non-invasive spectroscopic techniques…
Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…
Accurate interatomic potentials (IAPs) are essential for modeling the potential energy surfaces (PES) that govern atomic interactions in materials. However, most existing IAPs are developed for bulk materials and often struggle to…
An interatomic potential for the diamond and graphite phases of carbon has been created using a neural-network (NN) representation of the ab initio potential energy surface. The NN potential combines the accuracy of a first-principle…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…
Three-parametric Lenard-Jones and Morse interatomic potentials are the simplest ones, which that can be used to obtain thermophysical properties of the liquid and solid substances. Upon adjusting the model parameters to real substance…
Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational…
The calculation of the discrete atomistic energy of a crystal near the continuum limit encounters difficulties caused by the geometric discrepancy between the continuum region occupied by the body, and the discrete collection of lattice…
While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…
The paper presents a model for liquid uranium dioxide, obtained by improving a simplified ionic model, previously adopted to describe the equation of state of this substance [1]. A "chemical picture" is used for liquid UO2 of stoichiometric…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
A general framework for the kinetic modelling of non-relativistic polyatomic gases is proposed,where each particle is characterized both by its velocity and by its internal state, and the Boltzmann collisionoperator involves suitably…