Polarizable Models in Molecular Dynamics

Roman Gruzdev; Arkady N. Soloviev

doi:10.4028/www.scientific.net/SSP.258.202

Paper Titles

Prediction of the Traction Separation Law of Ceramics Using Iterative Finite Element Modelling
p.186

Influence of Particle Attributes on Residual Stresses in Particulate Ceramic Composites
p.190

Model of the Damaged Medium for the Assessment of Resource Characteristics of Structural Alloys for Degradation Mechanisms that Combine Fatigue and Creep of Material
p.194

Modeling of Deformation and Failure of Heat-Resistant Alloys under Cyclic Thermal-Mechanical Loading
p.198

Polarizable Models in Molecular Dynamics
p.202

Complete Williams Asymptotic Expansion near the Crack Tips of Collinear Cracks of Equal Lengths in an Infinite Plane
p.209

Behavior of Lode Dependent Plasticity at Plane Strain Condition and its Implication to Ductile Fracture
p.213

Fretting High-Cycle Fatigue Assessment through a Multiaxial Critical Plane-Based Criterion in Conjunction with the Taylor’s Point Method
p.217

Cracks Loaded by Rolling Contact - Influence of Plasticity around the Crack
p.221

HomeSolid State PhenomenaSolid State Phenomena Vol. 258Polarizable Models in Molecular Dynamics

Polarizable Models in Molecular Dynamics

Abstract:

Current work is devoted to the problems of mathematical modeling of electrically polarized nanomaterials using LAMMPS software. There are next methods in this software for modeling of such kind: the fluctuating charge method; the adiabatic core-shell method; the thermalized Drude dipole method. This work provides information on advantages and disadvantages of each method; well-structured scripts for LAMMPS software. As our primary research is devoted to the crystalline elastic materials, much attention is given to the 1st and 2nd methods. Main purpose of research is to build models for zinc oxide (ZnO) for identification of elastic and piezoelectric constants and behavior of nanostructures in different fields. Results for analysis are given in figures and tables.

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Periodical:

Solid State Phenomena (Volume 258)

Pages:

202-205

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.258.202

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Online since:

December 2016

Authors:

Roman Gruzdev, Arkady N. Soloviev*

Keywords:

Mathematical Modeling, Molecular Dynamics, Nanoscale Samples, Piezoelectricity

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