Interatomic Potential of Li–Mn–O and Molecular Dynamics Simulations on Li Diffusion in Spinel Li1–xMn2O4

2017 ◽  
Vol 121 (24) ◽  
pp. 13008-13017 ◽  
Author(s):  
Eunkoo Lee ◽  
Kwang-Ryeol Lee ◽  
Byeong-Joo Lee
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potential ◽  
Dynamics Simulations

scholarly journals Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations

Materials ◽  
2021 ◽  
Vol 14 (15) ◽  
pp. 4326
Author(s):  
Pawel Goj ◽  
Aleksandra Wajda ◽  
Pawel Stoch
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potential ◽  
Glass Structure ◽  
Ion Pairs ◽  
Glass Network ◽  
Iron Phosphate ◽  
Phosphate Glasses ◽  
Potential Applications ◽  
Dynamics Simulations

Iron-phosphate glasses, due to their properties, have many potential applications. One of the most promising seems to be nuclear waste immobilization. Radioactive 90Sr isotope is the main short-lived product of fission and, due to its high solubility, it can enter groundwater and pose a threat to the environment. On the other hand, Sr is an important element in hard tissue metabolic processes, and phosphate glasses containing Sr are considered bioactive. This study investigated the effect of SrO addition on a glass structure of nominal 30Fe2O3-70P2O5 chemical composition using classical molecular dynamics simulations. To describe the interaction between Sr-O ion pairs, new interatomic potential parameters of the Buckingham-type were developed and tested for crystalline compounds. The short-range structure of the simulated glasses is presented and is in agreement with previous experimental and theoretical studies. The simulations showed that an increase in SrO content in the glass led to phosphate network depolymerization. Analysis demonstrated that the non-network oxygen did not take part in the phosphate network depolymerization. Furthermore, strontium aggregation in the glass structure was observed to lead to the non-homogeneity of the glass network. It was demonstrated that Sr ions prefer to locate near to Fe(II), which may induce crystallization of strontium phosphates with divalent iron.

scholarly journals First-Principles-Based Interatomic Potential for SI and Its Thermal Conductivity

2011 ◽  
Author(s):  
Keivan Esfarjani ◽  
Gang Chen ◽  
Asegun Henry
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Properties ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Density Functional ◽  
Interatomic Potential ◽  
Force Constants ◽  
Dynamics Simulations

Based on first-principles density-functional calculations, we have developed and tested a force-field for silicon, which can be used for molecular dynamics simulations and the calculation of its thermal properties. This force field uses the exact Taylor expansion of the total energy about the equilibrium positions up to 4th order. In this sense, it becomes systematically exact for small enough displacements, and can reproduce the thermodynamic properties of Si with high fidelity. Having the harmonic force constants, one can easily calculate the phonon spectrum of this system. The cubic force constants, on the other hand, will allow us to compute phonon lifetimes and scattering rates. Results on equilibrium Green-Kubo molecular dynamics simulations of thermal conductivity as well as an alternative calculation of the latter based on the relaxation-time approximation will be reported. The accuracy and ease of computation of the lattice thermal conductivity using these methods will be compared. This approach paves the way for the construction of accurate bulk interatomic potentials database, from which lattice dynamics and thermal properties can be calculated and used in larger scale simulation methods such as Monte Carlo.

Angular dependent interatomic potential for Ti-V system for molecular dynamics simulations

2020 ◽  
Author(s):  
Andrey I. Kartamyshev ◽  
Alexey Gennadievich Lipnitskii ◽  
Anton Boev ◽  
Ivan Nelasov ◽  
Vyacheslav N. Maksimenko ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potential ◽  
Dynamics Simulations

Atomistic simulations of TeO2-based glasses: interatomic potentials and molecular dynamics

2014 ◽  
Vol 16 (27) ◽  
pp. 14150-14160 ◽  
Author(s):  
Anastasia Gulenko ◽  
Olivier Masson ◽  
Abid Berghout ◽  
David Hamani ◽  
Philippe Thomas
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potential ◽  
Atomistic Simulations ◽  
Interatomic Potentials ◽  
First Results ◽  
Dynamics Simulations

This article derives the interatomic potential for the TeO2 system and presents the first results of molecular dynamics simulations of the pure TeO2 structure.

Multimillion-Atom Simulations of Atomic-Level Surface Stresses and Pressure Distribution on InAs/GaAs Mesas

1999 ◽  
Vol 584 ◽  
Author(s):  
Xiaotao Su ◽  
Rajiv K. Kalia ◽  
Anupam Madhukar ◽  
Aiichiro Nakano ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Chemical Composition ◽  
Pressure Distribution ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Interatomic Potential ◽  
Atomic Level ◽  
Level Surface ◽  
Speed Up ◽  
Dynamics Simulations

AbstractLarge-scale molecular dynamics simulations are performed to investigate the atomiclevel stresses on InAs/GaAs mesas. The simulations are based on an interatomic-potential scheme for InAs/GaAs systems which depends on the local chemical composition. Multiresolution techniques are used to speed up the simulations. InAs/GaAs square mesas with { 101 }-type sidewalls are studied. The atomic-level pressure distribution and surface atomic stresses on the sidewalls with 12, 10, 8 and 6 monolayers of InAs overlayers have been calculated.

Direct Molecular Dynamics Simulations of Diffusion Mechanisms in NiAl

2000 ◽  
Vol 646 ◽  
Author(s):  
D. Farkas ◽  
B. Soulé de Bas
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulations ◽  
Sequential Analysis ◽  
Nearest Neighbor ◽  
Interatomic Potential ◽  
Embedded Atom ◽  
Diffusion Mechanisms ◽  
Dynamics Simulations ◽  
Potential Diffusion

ABSTRACTMolecular dynamics simulations of the diffusion process in ordered B2 NiAl at high temperature were performed using an embedded atom interatomic potential. Diffusion occurs through a variety of cyclic mechanisms that accomplish the motion of the vacancy through nearest neighbor jumps restoring order to the alloy at the end of the cycle. The traditionally postulated 6-jump cycle is only one of the various cycles observed and some of these are quite complex. A detailed sequential analysis of the observed 6-jump cycles was performed and the results are analyzed in terms of the activation energies for individual jumps calculated using molecular statics simulations.

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