Related papers: Some Relationships for the Inter-Atomic Potential …
In this work we investigate the interatomic correlation moments in two-dimensional model of a weakly anharmonic crystal (i.e., not very high temperatures) with hexagonal lattice, using the Correlative Method of Unsymmetrized Self-Consistent…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
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…
Large-scale atomistic computer simulations of materials rely on interatomic potentials providing computationally efficient predictions of energy and Newtonian forces. Traditional potentials have served in this capacity for over three…
Almost all the polymer crystals have several polymorphic modifications. Their structure and existence conditions, as well as transitions between them are not understood even in the case of the 'model' polymer polyethylene (PE). For analysis…
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)…
Based on a simplest molecular orbital theory of H$_{2}^{+}$, a three-parameter model potential function is proposed to describe ground-state diatomic systems with closed-shell and/or S-type valence-shell constituents over a significantly…
The Embedded-Atom Model (EAM) provides a phenomenological description of atomic arrangements in metallic systems. It consists of a configurational energy depending on atomic positions and featuring the interplay of two-body atomic…
Experiments are starting to probe collisions and chemical reactions between atoms and molecules at ultra-low temperatures. We have developed a new theoretical procedure for studying these collisions using the R-matrix method. Here this…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
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…
Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…
Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…
Classical intermolecular potentials typically require an extensive parametrization procedure for any new compound considered. To do away with prior parametrization, we propose a combination of physics-based potentials with machine learning…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
An analytical form has been derived using Ostrogradski's integration method for the interaction between two thin rods of finite lengths in arbitrary relative configurations in a 3-dimensional space, each treated as a line of material points…
The microscopic structure of several amorphous substances often reveals complex patterns such as medium- or long-range order, spatial heterogeneity, and even local polycrystallinity. To capture all these features, models usually incorporate…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
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…
In this thesis, we develop a simple model potential for polar molecules that effectively and accurately represents the thermodynamics of dilute gases. This potential models dipolar interactions, with a nonpolar spherical component, as seen…