相关论文: Designing ABO3 crystal structure with Lennard-Jone…

Finding appropriate interatomic potentials which can accurately describe the crystal structure of material is one of important topics in material science. In this paper, several interatomic potentials which comprise of Lennard-Jones (LJ)…

What lattice Lennard-Jones (LJ) solid favors, the lattice identification of simulated system and the microstructures of liquid and non-crystalline solid are three important questions in condensed physics and material science and are…

To reproduce the diamond structure of silicon, double lattice (DL) potential constructed from two interatomic potentials for face centered cubic (fcc) lattice, is proposed for molecular dynamics (MD) simulations. For the validity test of MD…

The Lennard-Jones (LJ) Potential Energy Problem is to construct the most stable form of $N$ atoms of a molecule with the minimal LJ potential energy. This problem has a simple mathematical form $f(x) = 4\sum_{i=1}^N \sum_{j=1,j<i}^N…

Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…

A modification of structural phase-field crystal (XPFC) model for an arbitrary pair interaction potential is presented. Formation of 1D and 2D structures for the Lennard-Jones (LJ) potential was studied numerically. The equilibrium lattice…

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…

Nuclear matter at large number of colors is necessarily in a solid phase. In particular holographic nuclear matter takes the form of a crystal of instantons of the flavor group. In this article we initiate the analysis of the…

We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…

We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains…

Energy storage technologies that can meet the unprecedented demands of a sustainable energy system based on intermittent energy sources require new battery materials. We investigate high ionic conductors, Li$_3$ClO glasses. In the present…

In a recent article, Wang et al (Phys. Chem. Chem. Phys., 22, 10624 (2020)) introduced a new class of interparticle potential for molecular simulations. The potential is defined by a single range parameter, eliminating the need to decide…

This paper develops a new continuous approach to a similarity between periodic lattices of ideal crystals. Quantifying a similarity between crystal structures is needed to substantially speed up the Crystal Structure Prediction, because the…

Amorphous solids such as glass are ubiquitous in our daily life and have found broad applications ranging from window glass and solar cells to telecommunications and transformer cores. However, due to the lack of long-range order, the…

We propose a method for crystal structure prediction based on a new structure generation algorithm and on-lattice machine learning interatomic potentials. Our algorithm generates the atomic configurations assigning atomic species to sites…

Accurate models of alkali and halide ions in aqueous solution are necessary for computer simulations of a broad variety of systems. Previous efforts to develop ion force fields have generally focused on reproducing experimental measurements…

An interatomic potential for Al-Tb alloy around the composition of Al90Tb10 was developed using the deep neural network (DNN) learning method. The atomic configurations and the corresponding total potential energies and forces on each atom…

The dynamical stability of three-dimensional (3D) Lennard-Jones (LJ) crystals has been studied for many years. The face-centered-cubic and hexagonal close packed structures are dynamically stable, while the body-centered cubic structure is…

A fast, parallel algorithm for distant-dependent calculation and simulation of crystal properties is presented along with speedup results and methods of application. An illustrative example is used to compute the Lennard-Jones lattice…

We present the results of first-principles calculations on two possible terminations of the (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO), and PbTiO3 (PTO) perovskite crystals. Atomic structure and the electronic configurations were…