Force field for realistic molecular dynamics simulations of ZrO 2 growth

Houška, Jiří

doi:10.1016/j.commatsci.2015.09.025

Cited by 13 publications

(4 citation statements)

References 29 publications

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“…where q i and q j are the charges of the i-th and the j-th ions, r is the distance between them and the parameters A ij , B ij and C ij are empirically determined by [21] [22] (listed in Table 1).…”

Section: Resultsmentioning

confidence: 99%

Investigation of Thermodynamic Properties of Zirconia Thin Films by Statistical Moment Method

Hùng¹,

Hương²,

Hai³

2018

MSA

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The moment method in statistical (SMM) dynamics is used to study the thermodynamic quantities of ZrO 2 thin films taking into account the anharmonicity effects of the lattice vibrations. The average lattice constant, thermal expansion coefficient and specific heats at the constant volume of ZrO 2 thin films are calculated as a function of temperature, pressure and thickness of thin film. SMM calculations are performed using the Buckingham potential for the ZrO 2 thin films. In the present study, the influence of temperature, pressure and the size on the thermodynamic quantities of ZrO 2 thin film have been studied using three different interatomic potentials. We discuss temperature and thickness dependences of some thermodynamic quantities of ZrO 2 thin films and we compare our calculated results with those of the experimental results.

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Section: Resultsmentioning

confidence: 99%

Investigation of Thermodynamic Properties of Zirconia Thin Films by Statistical Moment Method

Hùng¹,

Hương²,

Hai³

2018

MSA

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“…The pairwise force fields have high numerical efficiency, which makes it possible to simulate clusters of thin films with characteristic sizes of several tens of nanometers. In [96], the study of the different force fields for the description of ZrO 2 film growth was performed using the MD method. The force fields parameters that ensure the experimentally relevant structures in MD simulation were found.…”

Section: Choice Of Force Fieldmentioning

confidence: 99%

Atomistic Simulation of Physical Vapor Deposition of Optical Thin Films

Grigoriev

Сулимов

2023

Nanomaterials

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A review of the methods and results of atomistic modeling of the deposition of thin optical films and a calculation of their characteristics is presented. The simulation of various processes in a vacuum chamber, including target sputtering and the formation of film layers, is considered. Methods for calculating the structural, mechanical, optical, and electronic properties of thin optical films and film-forming materials are discussed. The application of these methods to studying the dependences of the characteristics of thin optical films on the main deposition parameters is considered. The simulation results are compared with experimental data.

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“…When choosing a method for computer simulations, one usually aims to maintain a reasonable balance between computational effort and simulation accuracy. Computationally economical simulation methods often rely on empirical or fitted interatomic potentials, such as classical molecular mechanics (MM) and the ReaxFF method. − A drawback of the MM methods is that the electron–electron interaction is not explicitly included in the simulation, and therefore, some properties such as bond breaking or/and effects of external electric fields on the systems cannot be elucidated using this approach. We note that the ReaxFF method is based on a bond order formalism to enable the description of the bond breaking processes; however, charge transfer processes, for example, occurring in oxygen vacancy migration, are insufficiently described.…”

Section: Introductionmentioning

confidence: 99%

Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia

et al. 2021

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In this work, a set of density-functional tight-binding (DFTB) parameters for the Zr−Zr, Zr−O, Y−Y, Y−O, and Zr− Y interactions was developed for bulk and surface simulations of ZrO 2 (zirconia), Y 2 O 3 (yttria), and yttria-stabilized zirconia (YSZ) materials. The parameterization lays the ground work for realistic simulations of zirconia-, yttria-, and YSZ-based electrolytes in solid oxide fuel cells and YSZ-based catalysts on long timescales and relevant size scales. The parameterization was validated for the zirconia and yttria polymorphs observed under standard conditions based on density functional theory calculations and experimental data. Additionally, we performed DFTB-based molecular dynamics (MD) simulations to compute structural and vibrationalproperties of these materials. The results show that the parameters can give a qualitatively correct phase ordering of zirconia, where the tetragonal phase is more stable than the cubic phase at a lower temperature. The lattice parameters are only slightly overestimated by 0.05−0.1 Å (2% error), still within the typical accuracy of first-principles methods. Additionally, the MD results confirm that zirconia and yttria phases are stable against transformations under standard conditions. The parameterization also predicts that vibrational spectra are within the range of 100−1000 cm −1 for zirconia and 100−800 cm −1 for yttria, which is in good agreement with predictions both from full quantum mechanics and a recently developed classical force field. To further demonstrate the advantage of the developed DFTB parameters in terms of computational resources, we conducted DFTB/MD simulations of the YSZ4 and YS12 models containing approximately 750 atoms.

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Force field for realistic molecular dynamics simulations of ZrO 2 growth

Cited by 13 publications

References 29 publications

Investigation of Thermodynamic Properties of Zirconia Thin Films by Statistical Moment Method

Investigation of Thermodynamic Properties of Zirconia Thin Films by Statistical Moment Method

Atomistic Simulation of Physical Vapor Deposition of Optical Thin Films

Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia

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