A charge optimized many-body potential for titanium nitride (TiN)

Cheng, Yu; Liang, Tao; Martinez, Jhonattan G.; Phillpot, Simon R.; Sinnott, Susan B.

doi:10.1088/0953-8984/26/26/265004

Cited by 12 publications

(14 citation statements)

References 81 publications

(92 reference statements)

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“…Thus, reduction of the mineral surface, and the gradual formation of metallic Fe clusters, cannot be directly explored by the methodology. To go beyond this level of calculation, we are developing a Charge‐Optimized Many‐Body potential [ Cheng et al , , and references therein] for the Fe–Si–O system. This approach uses variable point charges and allows for the formation of elemental metal and deviations from perfect stoichiometry.…”

Section: Discussionmentioning

confidence: 99%

Atomic‐scale simulation of space weathering in olivine and orthopyroxene

Quadery

Pacheco

et al. 2015

JGR Planets

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(2015), Atomic-scale simulation of space weathering in olivine and orthopyroxene, J. Geophys. Res. Planets, 120, 643-661, doi:10.1002 Abstract Classical molecular dynamics was used to study the annealing of anion and cation Frenkel defects in olivine and orthopyroxene minerals. While it was found that for both minerals, reorganization of the Si-O bonds, often accompanied by large Si displacements, occurs to maintain the fourfold coordination of the SiO 4 tetrahedra, important differences are observed in their annealing behavior. Specifically, cation defects are substantially more mobile in olivine than in orthopyroxene leading to rapid annihilation of cation Frenkel defects and formation of extended defects in olivine. By contrast, the diffusion rate of anion defects in orthopyroxene is much higher than that in olivine and also exhibits large anisotropy. Consequently, it was found that diffusion in orthopyroxene occurs without significant annihilation of anion Frenkel defects or trapping of anion interstitials or vacancies into clusters. The results obtained here are discussed in the context of space weathering of olivine and orthopyroxene. Specifically, two important observations are made which may explain previous experimental results. First, ion irradiation experiments that show reduced tolerance for radiation damage in orthopyroxene may be explained by the rapid, one-dimensional anion mobility which prevents healing of the lattice. Second, laser heating experiments which show that orthopyroxene has enhanced tolerance to reduction and the evolution of nanophase Fe inclusions could be due to the observed rapid anion diffusion in orthopyroxene, which might allow the bulk to act as a reservoir for the surface.

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Section: Discussionmentioning

confidence: 99%

Atomic‐scale simulation of space weathering in olivine and orthopyroxene

Quadery

Pacheco

et al. 2015

JGR Planets

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“…In some of the most advanced charge equilibration schemes, such as the charge optimized many body (COMB) potentials 9 and the ReaxFF 10 force field, the atomic charges depend on the environment via some analytic functions. These potentials have been successfully applied to study materials and other condensed matter systems [11][12][13] . Nevertheless, the basic shortcoming of all standard FFs, namely that the optimal analytical functional form is unknown, still remain in these FFs.…”

Section: Introductionmentioning

confidence: 99%

High accuracy and transferability of a neural network potential through charge equilibration for calcium fluoride

et al. 2017

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We investigate the accuracy and transferability of a recently developed high dimensional neural network (NN) method for calcium fluoride, fitted to a database of ab initio density functional theory (DFT) calculations based on the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional. We call the method charge equilibration via neural network technique (CENT). Although the fitting database contains only clusters (i.e. non-periodic structures), the NN scheme accurately describes a variety of bulk properties. In contrast to other available empirical methods the CENT potential has a much simpler functional form, nevertheless it correctly reproduces the PBE energetics of various crystalline phases both at ambient and high pressure. Surface energies and structures as well as dynamical properties derived from phonon calculations are also in good agreement with PBE results. Overall, the difference between the values obtained by the CENT potential and the PBE reference values is less than or equal to the difference between the values of local density approximation (LDA) and Born-Mayer-Huggins (BMH) with those calculated by the PBE exchange correlation functional.

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“…Using a revised set of potentials (COMB3), the authors found the nonpolar (101̅0) ZnO surface to be the most stable, and the polar surface to have the largest cleavage energy, with a favorable comparison to earlier DFT work. We note, however, that the surface model (an ideal clean termination) employed to calculate the cleavage energies for the polar ZnO surfaces is inappropriate, because it necessitates electron transfer between the opposite polar surfaces as the stabilization mechanism for these ZnO polar surfaces, for which there is no experimental evidence , and calculations yield higher surface energies as compared to the ionic reconstruction. , This new generation of potentials has been also used in other systems including TiN, TiO 2 and Ti, Si/HfO 2 , and Cu/SiO 2 . Furthermore, methodologically close, reactive force fields (ReaxFF) potentials have been suggested to study multicomponent systems with applications to metal-based heterogeneous systems, such as Cu/ZnO .…”

Section: Introductionmentioning

confidence: 99%

Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case

et al. 2017

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We present a potential model that has been parametrized to reproduce accurately metal−metal oxide interactions of Cu clusters supported on ZnO. Copper deposited on the nonpolar (101̅ 0) ZnO surface is investigated using the new pairwise Cu−ZnO interatomic potentials including repulsive Born−Mayer Cu−O and attractive Morse Cu−Zn potentials. Parameters of these interactions have been determined by fitting to periodic supercell DFT data using different surface terminations and Cu cluster sizes. Results of interatomic potential-based simulations show a good agreement both structurally and energetically with DFT data, and thus provide an efficient filter of configurations during a search for low DFT energy structures. Upon examining the low energy configurations of Cu clusters on ZnO nonpolar surfaces for a range of cluster sizes, we discovered why Cu islands are commonly observed on step edges on the (101̅ 0) surface but are rarely seen on terraces.

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A charge optimized many-body potential for titanium nitride (TiN)

Cited by 12 publications

References 81 publications

Atomic‐scale simulation of space weathering in olivine and orthopyroxene

Atomic‐scale simulation of space weathering in olivine and orthopyroxene

High accuracy and transferability of a neural network potential through charge equilibration for calcium fluoride

Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case

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