A molecular dynamics study of the effect of Coulomb Buckingham Potential on equilibrium structural properties of calcium titanate perovskite

Almishal, Saeed Sameer Ibrahim; Hatem, Tarek M.; El-Mahallawi, I.

doi:10.1016/j.cap.2021.08.011

Cited by 3 publications

(1 citation statement)

References 13 publications

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“…Buckingham potential. Buckingham [40] modified the potential developed by Lennard-Jones [41] for helium, neon and argon, and over the period of time, researchers modified Buckingham potential to account different issues such addition of coulombic term in it, improving its performance in short range interactions [42] etc. The modified Buckingham potential has been reported to accurately model the elastic, lattice, and dielectric constants of bulk ZnO [9,12,14,16,17,37].…”

Section: Comb Potentialmentioning

confidence: 99%

Atomistic modeling of electromechanical properties of piezoelectric zinc oxide nanowires

Meguid,

Kundalwal,

Alian

2024

Nanotechnology

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Currently, numerous articles are devoted to examining the influence of geometry and charge distribution on the mechanical properties and structural stability of piezoelectric nanowires (NWs). The varied modeling techniques adopted in earlier works dictated the outcome of the different efforts. In this article, comprehensive molecular dynamic studies are conducted to determine the influence of varied interatomic potentials (partially charged rigid ion model [PCRIM], ReaxFF, charged optimized many-body [COMB], and Buckingham), geometrical parameters (cross-section geometry, wire diameter, and length), and charge distribution (uniform full charges versus partially charged surface atoms) on the resulting mechanical properties and structural stability of zinc oxide (ZnO) NWs. Our optimized parameters for the Buckingham interatomic potential are in good agreement with the existing experimental results. Furthermore, we found that the incorrect selection of interatomic potentials could lead to excessive overestimate (61%) of the elastic modulus of the NW. While NW length was found to dictate the strain distribution along the wire, impacting its predicted properties, the cross-section shape did not play a major role. Assigning uniform charges for both the core and surface atoms of ZnO NWs leads to a drastic decrease in fracture properties.

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Section: Comb Potentialmentioning

confidence: 99%

Atomistic modeling of electromechanical properties of piezoelectric zinc oxide nanowires

Meguid,

Kundalwal,

Alian

2024

Nanotechnology

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Investigation on photoluminescence and photochromism in Eu3+-doped (Ba1-xCax)TiO3

Lee,

Han,

Lee

2024

J. Korean Phys. Soc.

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Cohesion energy simulation of inorganic layered alkaline-earth fluorohalides

Sabry

2022

Int. J. Comp. Mat. Sci. Eng.

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Within the framework of an interionic potential model, electrostatic and repulsive energies, lattice self-potentials for distinct ions, and the Madelung constant were calculated for several technologically important layered alkaline-earth fluorohalide scintillators belonging to the matlockite family and crystallizing with the PbFCl-type structure. The Coulombic term was computed using the conventional Ewald method, where the formulas were adjusted to optimize the computer calculation, and the overlap repulsive term was computed by means of an empirical approach based on the compressible ionic theory. The dispersive contribution was quantified using well-known formulations, and the polarization contribution was determined purely by geometric considerations based on both the size and anisotropic coordination of the highly polarizable halogen atom. In general, the obtained results were found to be in close agreement with the available data, except for the contribution of short-range interactions in the lattice. A quantitative explanation has been proposed to elucidate the differences detected. It was pointed out that the structural stability of these lamellar structures can be understood in terms of the anisotropic coordination of halogen anions, especially the high coordination of metal cations combined with their sizes. Our calculations led to an accurate evaluation of the cohesive energy, which, to the best of our knowledge, has never been measured before. Finally, the corresponding results will be useful for a better understanding of the chemical bonds and structural behavior of PbFCl-type compounds at high pressures.

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A molecular dynamics study of the effect of Coulomb Buckingham Potential on equilibrium structural properties of calcium titanate perovskite

Cited by 3 publications

References 13 publications

Atomistic modeling of electromechanical properties of piezoelectric zinc oxide nanowires

Atomistic modeling of electromechanical properties of piezoelectric zinc oxide nanowires

Investigation on photoluminescence and photochromism in Eu3+-doped (Ba1-xCax)TiO3

Cohesion energy simulation of inorganic layered alkaline-earth fluorohalides

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