Related papers: Double lattice potential for molecular dynamics si…
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)…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…
We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor diamond and simple cubic lattice ground states, respectively,…
The Hubbard model is one of the primary models for understanding the essential many-body physics in condensed matter systems such as Mott insulators and cuprate high-Tc superconductors. Recent advances in atomically precise fabrication in…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
We developed and validated an accurate inter-atomic potential for molecular dynamics simulation in cubic silicon carbide (3C-SiC) using a deep learning framework combined with smooth Ziegler-Biersack-Littmark (ZBL) screened nuclear…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
We have measured the velocity of a running crack in brittle single crystal silicon as a function of energy flow to the crack tip. The experiments are designed to permit direct comparison with molecular dynamics simulations; therefore the…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order M{\o}ller-Plesset (LMP2) perturbation theory, for…
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,…
We determine the interaction potential of a solitonic dipole in the singlet state, modeled as an SU(2) field, using improved lattice simulations of two stationary solitons at varying separations. The potential is extracted from the energy…
A machine-learned spin-lattice interatomic potential (MSLP) for magnetic iron is developed and applied to mesoscopic scale defects. It is achieved by augmenting a spin-lattice Hamiltonian with a neural network term trained to descriptors…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
An ability of various interatomic potentials to reproduce the properties of silicene (2D silicon) polymorphs were examined. Structural and mechanical properties of the flat (FS), low-buckled (LBS), trigonal dumbbell (TDS), honeycomb…
Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate…
An optimized interatomic potential has been constructed for silicon using a modified Tersoff model. The potential reproduces a wide range of properties of Si and improves over existing potentials with respect to point defect structures and…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
A three-dimensional Multiphysics Lattice Discrete Particle Model (M-LDPM) framework is formulated to investigate the fracture permeability behavior of shale. The framework features a dual lattice system mimicking the mesostructure of the…