Search results for "Method"
showing 10 items of 13253 documents
Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide
2008
A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classical pair potential proposed by Oeffner and Elliott (OE) [Oeffner R D and Elliott S R 1998, Phys. Rev. B, 58, 14791]. We compare our results to experiments and previous simulations. In addition, an ab initio method, the so-called Car-Parrinello Molecular Dynamics (CPMD), is applied to check the accuracy of the structural properties, as obtained by the classical MD simulations with the OE potential. As in a similar study for SiO2, the structure predicted by CPMD is only slightly softer than that resulting from the cl…
Peculiarities of the local structure in new medium- and high-entropy, low-symmetry tungstates
2022
G. Bakradze acknowledges financial support provided by the Latvian Council of Science for project no. 1.1.1.2/VIAA/3/19/444 (agreement no. 1.1.1.2/16/I/001) realized at the Institute of Solid State Physics, University of Latvia. The Institute of Solid State Physics, University of Latvia, as a centre of excellence, has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement no. 739508, project CAMART2.
Orthorhombic Phase of Crystalline Polyethylene: A Monte Carlo Study
1996
In this paper we present a classical Monte Carlo simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles and periodic boundary conditions. We used a recently developed algorithm which apart from standard Metropolis local moves employs also global moves consisting of displacements of the center of mass of the whole chains in all three spatial directions as well as rotations of the chains around an axis parallel to the crystallographic c-direction. Our simulations are performed in the NpT ensemble, at zero pressure, and extend over the whole range of temperatures in which the orthorhombic phase is experime…
Direct method for calculating temperature-dependent transport properties
2015
We show how temperature-induced disorder can be combined in a direct way with first-principles scattering theory to study diffusive transport in real materials. Excellent (good) agreement with experiment is found for the resistivity of Cu, Pd, Pt (and Fe) when lattice (and spin) disorder are calculated from first principles. For Fe, the agreement with experiment is limited by how well the magnetization (of itinerant ferromagnets) can be calculated as a function of temperature. By introducing a simple Debye-like model of spin disorder parameterized to reproduce the experimental magnetization, the temperature dependence of the average resistivity, the anisotropic magnetoresistance and the spi…
Chemisorption of a molecular oxygen on the UN(001) surface: Ab initio calculations
2010
The results of DFT GGA calculations on oxygen molecules adsorbed upon the (0 0 1) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules oriented parallel to the substrate can dissociate either (i) spontaneously when the molecular center lies above the surface hollow site or atop N ion, (ii) with the activation barrier when a molecule sits atop the surface U ion. This explains fast UN oxidation in air.
Speeding up of microstructure reconstruction: I. Application to labyrinth patterns
2011
Recently, entropic descriptors based the Monte Carlo hybrid reconstruction of the microstructure of a binary/greyscale pattern has been proposed (Piasecki 2011 Proc. R. Soc. A 467 806). We try to speed up this method applied in this instance to the reconstruction of a binary labyrinth target. Instead of a random configuration, we propose to start with a suitable synthetic pattern created by cellular automaton. The occurrence of the characteristic attributes of the target is the key factor for reducing the computational cost that can be measured by the total number of MC steps required. For the same set of basic parameters, we investigated the following simulation scenarios: the biased/rando…
In Situ Study of Zinc Peroxide Decomposition to Zinc Oxide by X‐Ray Absorption Spectroscopy and Reverse Monte Carlo Simulations
2022
The authors wish to thank Dr. R. Kalendarev for the synthesis of ZnO2 sample. A.K. would like to thank the financial support of the ERDF Project No. 1.1.1.1/20/A/060. The experiment at the MAX IV synchrotron was performed within the project 20190823. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union's Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2.
Metal Cluster — Surface Interaction: Simple Models and Ab Initio Calculations
1999
We review recent ab initio atomistic calculations on interactions between metal clusters and electronically inert (insulating) substrates. The model system is sodium clusters on the sodium-chloride (001) surface. This system provides an example of weak cluster-support interaction (physisorption) which can however be easily modified by introducing color centers at the surface, resulting in chemisorption of sodium adatom or cluster. The results obtained from atomistic calculations can be used for constructing simple jellium-type models for the adsorbed cluster. These models allow for systematic investigations in a large size-range of clusters on the shell structure, dimensionality, and stabil…
Quantum Mechanical Modelling of Pure and Defective KNbO3 Perovskites
2000
Ab initio electronic structure calculations using the density-functional theory (DFT) are performed for KNbO3 with and without defects. Ferroelectric distortive transitions involve very small changes in energies and are therefore sensitive to DFT-approximations. This is discussed by comparing results obtained with the local density approximation (LDA) to those where generalized gradient approximations (GGA) are used. The results of ab initio calculations for F-type centers and bound hole polarons are compared to those obtained by a semiempirical method of the Intermediate Neglect of the Differential Overlap (INDO), based on the HartreeFock formalism. Supercells with 40 and 320 atoms were us…
Lattice Dynamics in Wurtzite Semiconductors: The Bond Charge Model of CdS
1999
An extension of the adiabatic bond charge model of Rustagi and Weber is used to study the lattice dynamic properties of wurtzite-type compounds. The model has been applied to the description of the phonon dispersion of CdS, which has been recently measured by neutron scattering. The agreement with the neutron data is excellent with a small set of physically meaningful parameters. The eigenvector admixture of the E2 modes, calculated at the G-point, agrees with the experimental values obtained through the isotopic mass dependence of the optical modes and ab initio calculations.