Interatomic Potentials for Nuclear Materials

Devanathan, Ram

doi:10.1007/978-3-319-44680-6_118

Cited by 3 publications

(2 citation statements)

References 58 publications

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“…Due to their averaged and global nature, they are not able to perform atomistic simulations. Other than the common interatomic potentials for ionic materials, 62 which besides short-range interactions include longrange Coulombic interaction between charges q i and q j separated by a distance r ij and which in theory could also be used to assess multication alloys, our bond energies and bond synergy factors include the effects of changing and intermediate charge states from alloying. Ionic potentials typically only include one charge state per cation and at best separate charges for different numbers of oxygen neighbors, but no corrections due to alloying, which the bond synergy model has naturally incorporated through the bond synergy factors.…”

Section: Discussionmentioning

confidence: 99%

Bond Synergy Model for Bond Energies in Alloy Oxides

Chien

Windl

2020

J. Electrochem. Soc.

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In this work we introduce a metal-oxide bond-energy model for alloy oxides based on pure-phase bond energies and bond synergy factors that describe the effect of alloying on the bond energy between cations and oxygen, an important quantity to understand the formation of alloy oxides and their composition. This model is parameterized for binary cation-alloy oxides using density-functional theory energies and is shown to be directly transferable to multi-component alloy oxides. We parameterized the model for alloy oxide energies with metal cations that form the basis of corrosion resistant alloys, including Fe, Ni, Cr, Mo, Mn, W, Co, and Ru. We find that isoelectronic solutes allow quantification of pure-phase bond energies in oxides and the calculated bond energy values give sensible results compared to common experience, including the role of Cr as the passive-layer former in Fe–Ni–Cr alloys for corrosion applications. Additionally, the bond synergy factors give insights into the mutual strengthening and weakening effects of alloying on cation-oxygen bonds and can be related to enthalpy of mixing and charge neutrality constraints. We demonstrate how charge neutrality can be identified and achieved by the oxidation states that the different cations assume depending on alloy composition and the presence of defects.

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Section: Discussionmentioning

confidence: 99%

Bond Synergy Model for Bond Energies in Alloy Oxides

Chien

Windl

2020

J. Electrochem. Soc.

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“…Modern computer simulations deal with billions of atoms and can take into account grain boundaries, dislocations, twins, and other extended defects that determine the strength properties of materials. Such computational efficiency is achieved due to the fact that the interatomic potentials used are fairly simple multiparameter mathematical forms that have some physical meaning and are called semi-empirical interatomic potentials (or models), for example the Lennard-Jones potential, the model of the embedded atom, the modified model of the embedded atom [5]. In case of a singlecomponent material, they contain from a couple to a dozen parameters.…”

Section: Introductionmentioning

confidence: 99%

On the possibility of using quantum annealers to solve problems of computational materials science

Maletin,

Dremov,

Klebanov

2023

Laser Phys. Lett.

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A promising area of application of quantum computing is computational materials science. In addition to the actively discussed use of quantum computers as simulators for modeling quantum systems, the possibility of using quantum computing to solve the problems of determining the parameters of model multiparameter potentials of intermolecular interaction is of great interest. Especially attractive for these purposes is the method of quantum annealing, as currently the most developed quantum computing technology to solve complex optimization problems. As a first step, the paper presents the algorithms developed for determining the parameters of two classical potentials—Lennard-Jones and Buckingham, designed for implementation on a quantum annealer. We demonstrate mathematical methods for the development of such algorithms. One of them seems to be worthy for the further development and promising for solving more complex problems. Also, we evaluate the scalability of the presented algorithms and justify the possibility of their practical implementation on the current version of the D-Wave quantum annealer.

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Modeling of supersonic crowdion clusters in FCC lattice: Effect of the interatomic potential

Shelepev

Bayazitov

Korznikova

2021

J. Micromech. Mol. Phys.

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Among a wide variety of point defects, crowdions can be distinguished by their high energy of formation and relatively low migration barriers, which makes them an important agent of mass transfer in lattices subjected to severe plastic deformation, irradiation, etc. It was previously shown that complexes and clusters of crowdions are even more mobile than single interstitials, which opened new mechanisms for the transfer of energy and mass in materials under intense external impacts. One of the most popular and convenient methods for analyzing crowdions is molecular dynamics, where the results can strongly depend on the interatomic potential used in the study. In this work, we compare the characteristics of a crowdion in an fcc lattice obtained using two different interatomic potentials — the pairwise Morse potential and the many-body potential for Al developed by the embedded atom method. It was found that the use of the many-body potential significantly affects the dynamics of crowdion propagation, including the features of atomic collisions, the evolution of energy localization and the propagation path.

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Interatomic Potentials for Nuclear Materials

Cited by 3 publications

References 58 publications

Bond Synergy Model for Bond Energies in Alloy Oxides

Bond Synergy Model for Bond Energies in Alloy Oxides

On the possibility of using quantum annealers to solve problems of computational materials science

Modeling of supersonic crowdion clusters in FCC lattice: Effect of the interatomic potential

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