LAMMPS Buckingham potential for NiO developed by Fisher and Matsubara (2005) v000

Evangelos Voyiatzis; Antreas Afantitis; Craig A. J. Fisher; Hideaki Matsubara

doi:10.25950/7dfe7bc7

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Sim_LAMMPS_Buckingham_FisherMatsubara_2005_NiO__SM_337243826931_000

Interatomic potential for Nickel (Ni), Oxygen (O).
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Title A single sentence description.	LAMMPS Buckingham potential for NiO developed by Fisher and Matsubara (2005) v000
Description	A rigid-ion potential based on the Born model of ionic solids to describe the potential energy of NiO systems. The energy between two ions is calculated by partitioning the energy into long-range Coulombic interactions and short-range interactions that approximate Pauli repulsions and van der Waal’s attractions between ions. The short-range term used is the Buckingham potential.
Species The supported atomic species.	Ni, O
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None

Contributor	Evangelos Voyiatzis
Maintainer	Evangelos Voyiatzis
Implementer	Evangelos Voyiatzis Antreas Afantitis
Developer	Craig A. J. Fisher Hideaki Matsubara
Published on KIM	2021
How to Cite	This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Fisher CAJ, Matsubara H. Molecular dynamics simulations of interfaces between NiO and cubic ZrO_2. Philosophical Magazine. 2005;85(10):1067–88. doi:10.1080/14786430412331326290 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [2] Voyiatzis E, Afantitis A, Fisher CAJ, Matsubara H. LAMMPS Buckingham potential for NiO developed by Fisher and Matsubara (2005) v000. OpenKIM; 2021. doi:10.25950/7dfe7bc7 [3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Citations This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.	This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information. 22 Citations (12 used) Show Model Used Show All Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the . X.-Y. Liu, B. Uberuaga, and K. Sickafus, “First-principles study of fission product (Xe, Cs, Sr) incorporation and segregation in alkaline earth metal oxides, HfO2, and the MgO–HfO2 interface,” Journal of Physics: Condensed Matter. 2009. link Times cited: 12 Abstract: In order to close the nuclear fuel cycle, advanced concepts … read more Abstract: In order to close the nuclear fuel cycle, advanced concepts for separating out fission products are necessary. One approach is to use a dispersion fuel form in which a fissile core is surrounded by an inert matrix that captures and immobilizes the fission products from the core. If this inert matrix can be easily separated from the fuel, via e.g. solution chemistry, the fission products can be separated from the fissile material. We examine a surrogate dispersion fuel composition, in which hafnia (HfO2) is a surrogate for the fissile core and alkaline earth metal oxides are used as the inert matrix. The questions of fission product incorporation in these oxides and possible segregation behavior at interfaces are considered. Density functional theory based calculations for fission product elements (Xe, Sr, and Cs) in these oxides are carried out. We find smaller incorporation energy in hafnia than in MgO for Cs and Sr, and Xe if variation of charge state is allowed. We also find that this trend is reversed or reduced for alkaline earth metal oxides with large cation sizes. Model interfacial calculations show a strong tendency of segregation from bulk MgO to MgO–HfO2 interfaces. read less E. Adabifiroozjaei, J. N. Hart, P. Koshy, D. Mitchell, and C. Sorrell, “Mullite‐glass and mullite‐mullite interfaces: Analysis by molecular dynamics (MD) simulation and high‐resolution TEM,” Journal of the American Ceramic Society. 2018. link Times cited: 10 Abstract: The properties of mullite-glass and mullite-mullite interfac… read more Abstract: The properties of mullite-glass and mullite-mullite interfaces have been investigated at 1800K by molecular dynamics (MD) simulation and high-resolution TEM. The simulation showed that mullite-glass interfaces typically have much lower interfacial energies than mullite-mullite interfaces, which results from the structural flexibility of the glass and associated accommodation of interfacial mismatch. The (110)-glass interface has the lowest energy of all interfaces studied, which is consistent with the observed dominance of this interface in experimental mullite-glass samples examined by TEM. The simulation shows that the interfacial energies of the (100)-glass and (010)-glass interfaces are higher than that those of the (001)-glass interface, so [100] and [010] would be expected to be the dominant growth directions. However, the growth of mullite in glass occurs predominantly in the [001] direction. This apparent discrepancy can be explained by the fact that growth in the [100] and [010] directions is limited by slow growth of (110) plane (i.e., [110] direction), which facilitates [001] growth, which are confirmed by the TEM data. This article is protected by copyright. All rights reserved. read less J. Goniakowski, F. Finocchi, and C. Noguera, “Polarity of oxide surfaces and nanostructures,” Reports on Progress in Physics. 2007. link Times cited: 578 Abstract: Whenever a compound crystal is cut normal to a randomly chos… read more Abstract: Whenever a compound crystal is cut normal to a randomly chosen direction, there is an overwhelming probability that the resulting surface corresponds to a polar termination and is highly unstable. Indeed, polar oxide surfaces are subject to complex stabilization processes that ultimately determine their physical and chemical properties. However, owing to recent advances in their preparation under controlled conditions and to improvements in the experimental techniques for their characterization, an impressive variety of structures have been investigated in the last few years. Recent progress in the fabrication of oxide nano-objects, which have been largely stimulated by a growing demand for new materials for applications ranging from micro-electronics to heterogeneous catalysis, also offer interesting examples of exotic polar structures. At odds with polar orientations of macroscopic samples, some smaller size polar nano-structures turn out to be perfectly stable. Others are subject to unusual processes of stabilization, which are absent or not effective in their extended counterparts. In this context, a thorough and comprehensive reflexion on the role that polarity plays at oxide surfaces, interfaces and in nano-objects seems timely. This review includes a first section which presents the theoretical concepts at the root of the polar electrostatic instability and its compensation and introduces a rigorous definition of polar terminations that encompasses previous theoretical treatments; a second section devoted to a summary of all experimental and theoretical results obtained since the first review paper by Noguera (2000 J. Phys.: Condens. Matter 12 R367); and finally a discussion section focusing on the relative strength of the stabilization mechanisms, with special emphasis on ternary compound surfaces and on polarity effects in ultra-thin films. read less J. C. M. Madrid and K. Ghuman, “Disorder in energy materials and strategies to model it,” Advances in Physics: X. 2021. link Times cited: 1 Abstract: ABSTRACT The functionality of the materials used for energy … read more Abstract: ABSTRACT The functionality of the materials used for energy applications is critically determined by the physical properties of small active regions such as dopants, dislocations, interfaces, grain boundaries, etc. The capability to manipulate and utilize the inevitable disorder in materials, whether due to the finite-dimensional defects (such as vacancies, dopants, grain boundaries) or due to the complete atomic randomness (as in amorphous materials), can bring innovation in designing energy materials. With the increase in computational material science capabilities, it is now possible to understand the complexity present in materials due to various degrees of disorder resulting in pathways required for optimizing their efficiencies. This article provides a critical overview of such computational advancements specifically for designing realistic materials with various types of disorders for sustainable energy applications such as catalysts and electrochemical devices. The ultimate goal is to gain a thorough knowledge of the traditional approaches (implemented via tools such as density functional theory, and molecular dynamics) as well as modern approaches such as machine learning that exist for modeling the disorder present in materials, thereby identify the future opportunities for energy materials design and discovery. Graphical abstract read less S. Serrano-Zabaleta, M. Laguna-Bercero, L. Ortega-San-Martín, and Á. Larrea, “Orientation relationships and interfaces in directionally solidified eutectics for solid oxide fuel cell anodes,” Journal of The European Ceramic Society. 2014. link Times cited: 21 K. S. Weil, “Fundamentals and Methods of Ceramic Joining.” 2014. link Times cited: 1 C. Fisher, A. Kuwabara, and H. Moriwake, “Computer simulation of coherent BaZrO3/MgO interfaces,” Journal of the Ceramic Society of Japan. 2011. link Times cited: 1 Abstract: A combination of empirical potential and first-principles mo… read more Abstract: A combination of empirical potential and first-principles modeling techniques is used to probe the structures and energetics of BaZrO3(001)/MgO(001) heterointerfaces in superconducting thin film substrates. The small misfit of ∼0.5% between the component lattices results in a coherent interface of low excess energy and high stability when the BaZrO3 crystal is terminated by a ZrO2 layer. The interface energy is calculated to be about 0.5 J m−2. The stable interface structure consists of O ions in the ZrO2 layer situated above Mg ions, and O ions in the MgO layer adjacent to Zr ions. The band gap at the interface is noticeably less than that of single-crystal BaZrO3, suggesting that it should be possible to design novel semiconducting/optoelectronic oxide materials at the nanoscale using thin film technology. read less S. Sankaranarayanan and S. Ramanathan, “Interface proximity effects on ionic conductivity in nanoscale oxide-ion conducting yttria stabilized zirconia: an atomistic simulation study.,” The Journal of chemical physics. 2011. link Times cited: 27 Abstract: We present an atomistic simulation study on the size depende… read more Abstract: We present an atomistic simulation study on the size dependence of dopant distribution and the influence of nanoscale film thickness on carrier transport properties of the model oxide-ion conductor yttria stabilized zirconia (YSZ). Simulated amorphization and recrystallization approach was utilized to generate YSZ films with varying thicknesses (3-9 nm) on insulating MgO substrates. The atomic trajectories generated in the molecular dynamics simulations are used to study the structural evolution of the YSZ thin films and correlate the resulting microstructure with ionic transport properties at the nanoscale. The interfacial conductivity increases by 2 orders of magnitude as the YSZ film size decreases from 9 to 3 nm owing to a decrease in activation energy barrier from 0.54 to 0.35 eV in the 1200-2000 K temperature range. Analysis of dopant distribution indicates surface enrichment, the extent of which depends on the film thickness. The mechanisms of oxygen conductivity for the various film thicknesses at the nanoscale are discussed in detail and comparisons with experimental and other modeling studies are presented where possible. The study offers insights into mesoscopic ion conduction mechanisms in low-dimensional solid oxide electrolytes. read less T. Sayle, P. Ngoepe, and D. Sayle, “Generating structural distributions of atomistic models of Li2O nanoparticles using simulated crystallisation,” Journal of Materials Chemistry. 2010. link Times cited: 7 Abstract: Simulated crystallisation has been used to predict that Li2O… read more Abstract: Simulated crystallisation has been used to predict that Li2O nanoparticles comprise octahedral morphologies bounded by {111} and truncated by {100} with inverse fluorite crystal structure. We observe that by changing the temperature of the (simulated) crystallisation, changes in the microstructure can be realised, such a strategy facilitates the generation of full atomistic models with microstructural distributions similar to the structural diversity observed synthetically. read less M. Laguna-Bercero, Á. Larrea, R. I. Merino, J. Peña, and V. Orera, “Crystallography and thermal stability of textured Co-YSZ cermets from eutectic precursors,” Journal of The European Ceramic Society. 2008. link Times cited: 18 M. Muñoz, S. Gallego, J. Beltran, and J. Cerdá, “Adhesion at metal–ZrO2 interfaces,” Surface Science Reports. 2006. link Times cited: 170 S. Liu, Z. Jiao, N. Shikazono, S. Matsumura, and M. Koyama, “Observation of the Ni/YSZ Interface in a Conventional SOFC,” Journal of The Electrochemical Society. 2015. link Times cited: 13 X. Zhou and H. Dong, “A Theoretical Perspective on Charge Separation and Transfer in Metal Oxide Photocatalysts for Water Splitting,” ChemCatChem. 2019. link Times cited: 21 Abstract: Semiconductor‐based photocatalytic decomposition of water is… read more Abstract: Semiconductor‐based photocatalytic decomposition of water is one of the most promising techniques to produce clean and renewable energy in the future. Photogenerated charge separation and transfer is considered as one of the crucial steps controlling the conversion efficiency of solar energy in heterogeneous photocatalysis. Many experimental methods have been developed to enhance the efficiency of this process, such as fabricating junction structures, manipulating exposed facets, and loading suitable cocatalysts. Besides a variety of time and spatial resolved spectroscopic techniques, density functional theory calculations have been widely used to explore the photoinduced charge dynamics due to the advances of relevant theory and methodologies along with the improved computer performance. This article reviews recent theoretical researches mainly by means of density functional theory calculations in the charge separation and transportation in metal oxide photocatalytic systems. We introduce some common theoretical and computational methods for investigating physicochemical properties of photocatalytic materials, discuss the charge mobility in bulk and surface of semiconductors, the interfacial charge transfer in junction structures, and the role of cocatalysts in complex photocatalysts, and then evaluate potential research directions for superior photocatalytic systems on the basis of computational investigation and theoretical comprehension of intrinsic properties. read less X. Aparicio-Anglès and N. H. Leeuw, “Modeling of complex interfaces: Gadolinium-doped ceria in contact with yttria-stabilized zirconia,” Journal of the American Ceramic Society. 2017. link Times cited: 8 Abstract: Gadolinium-doped ceria (GDC) and yttria-stabilized zirconia … read more Abstract: Gadolinium-doped ceria (GDC) and yttria-stabilized zirconia (YSZ) are well-known electrolyte materials in solid oxide fuel cells (SOFCs). Although they can be used independently, it is common to find them in combination in SOFCs, where they are used as protective layers against the formation of secondary phases or electron conduction blockers. Despite their different optimum operating temperatures, it appears that oxygen conduction is not affected by their interface. However, the intrinsic mechanisms of oxygen diffusion at these interfaces still remain unclear. One of the main difficulties when modeling the contact between different materials, or indeed different particles of the same material, is caused by the structural complexity of these systems. If we wish to evaluate the properties of the materials, we first need to obtain a model that includes the main features of the GDC/YSZ interface, such as large-scale defects or cation interdiffusion in the contiguous phase. Since the generation of such a mixed system is complicated, we show here how the “amorphization and recrystallization” strategy can help us to obtain realistic systems. In this, the first of our papers on the structure and properties of layered GDC/YSZ materials, we discuss the structural features of the grain boundary between GDC and YSZ obtained by molecular dynamics simulations. read less J. Yang, M. Youssef, and B. Yildiz, “Predicting point defect equilibria across oxide hetero-interfaces: model system of ZrO2/Cr2O3.,” Physical chemistry chemical physics : PCCP. 2017. link Times cited: 20 Abstract: We present a multi-scale approach to predict equilibrium def… read more Abstract: We present a multi-scale approach to predict equilibrium defect concentrations across oxide/oxide hetero-interfaces. There are three factors that need to be taken into account simultaneously for computing defect redistribution around the hetero-interfaces: the variation of local bonding environment at the interface as epitomized in defect segregation energies, the band offset at the interface, and the equilibration of the chemical potentials of species and electrons via ionic and electronic drift-diffusion fluxes. By including these three factors from the level of first principles calculation, we build a continuum model for defect redistribution by concurrent solution of Poisson's equation for the electrostatic potential and the steady-state equilibrium drift-diffusion equation for each defect. This model solves for and preserves the continuity of the electric displacement field throughout the interfacial core zone and the extended space charge zones. We implement this computational framework to a model hetero-interface between the monoclinic zirconium oxide, m-ZrO2, and the chromium oxide Cr2O3. This interface forms upon the oxidation of zirconium alloys containing chromium secondary phase particles. The model explains the beneficial effect of the oxidized Cr particles on the corrosion and hydrogen resistance of Zr alloys. Under oxygen rich conditions, the ZrO2/Cr2O3 heterojunction depletes the oxygen vacancies and the sum of electrons and holes in the extended space charge zone in ZrO2. This reduces the transport of oxygen and electrons thorough ZrO2 and slows down the metal oxidation rate. The enrichment of free electrons in the space charge zone is expected to decrease the hydrogen uptake through ZrO2. Moreover, our analysis provides a clear anatomy of the components of interfacial electric properties; a zero-Kelvin defect-free contribution and a finite temperature defect contribution. The thorough analytical and numerical treatment presented here quantifies the rich coupling between defect chemistry, thermodynamics and electrostatics which can be used to design and control oxide hetero-interfaces. read less W.-K. Li, P. Hu, G. Lu, and X.-qing Gong, “Density functional theory study of mixed-phase TiO2: heterostructures and electronic properties,” Journal of Molecular Modeling. 2014. link Times cited: 10 R. Subbaraman, S. Sankaranarayanan, and S. Ramanathan, “Electric field assisted annealing effects on microstructure and ionic conductivity in ceria/YSZ oxide heterostructures,” Philosophical Magazine. 2013. link Times cited: 2 Abstract: The effect of electric field assisted annealing on the micro… read more Abstract: The effect of electric field assisted annealing on the microstructure, composition and ionic conductivity properties in CeO2/YSZ oxide heterostructures have been investigated using molecular dynamics simulations. Amorphization–recrystallization steps were performed with and without external electric field of strength 10 MV/cm along three different orientations: in-plane (YZ), normal (X) and 45° resultant (XY) with respect to the oxide heterointerfaces. The microstructural and compositional differences at the interfaces and in the interior of the oxide heterolayers were evaluated and were found to show a clear correlation with the orientations of the applied field. In particular, the XY configuration displayed a compressive lattice strain of ∼9% along with a reduced oxygen vacancy concentration when compared to the others. Ionic density profiles suggest pronounced segregation (∼60% higher compared to the average value in the interior) of yttrium ions closer to the YSZ/CeO2 interface for the XY configuration. Other configurations exhibit minimal to no such variations. These microstructural differences are found to affect the number of mobile charge carriers and the activation barriers associated with ionic migration through the oxide lattice and consequently, influence the ionic conductivity. read less Q. Wu, “The Atomic Structure of Oxide/Oxide Interface,” Critical Reviews in Solid State and Materials Sciences. 2011. link Times cited: 11 Abstract: The physical and chemical properties of thin or ultrathin ox… read more Abstract: The physical and chemical properties of thin or ultrathin oxide film deposited on another oxide bulk or thin film usually differ strongly from the bulk. The properties of the heterostructures ultimately rely on the structure and the chemistry of the oxide/oxide interface. Data in the literature indicated that atomically abrupt interfaces between oxides show abnormal electronic and magnetic properties. This article reviews the interfacial structures of oxide/oxide interfaces in an atomic scale. The origins of the unique physical and chemical properties at the oxide/oxide interfaces are also discussed. read less M. Laguna-Bercero and Á. Larrea, “YSZ‐Induced Crystallographic Reorientation of Ni Particles in Ni–YSZ Cermets,” Journal of the American Ceramic Society. 2007. link Times cited: 25 Abstract: Metal–ceramic interfaces in Ni–YSZ (YSZ, yttria-stabilized z… read more Abstract: Metal–ceramic interfaces in Ni–YSZ (YSZ, yttria-stabilized zirconia)-textured porous cermets prepared by reduction of NiO–YSZ directionally solidified eutectics have been studied by transmission electron microscopy and X-ray pole figure experiments. Before reduction of NiO, the interfacial plane isbut after reduction, the Ni phase does not maintain the same crystallographic orientation as the NiO parent phase. Ni undergoes an interface-induced crystallographic reorientation to form the lower energy (002)Ni∥(002)YSZ interface. This process has been studied as a function of the reduction temperature, and it seems to be more effective at ∼800°C. Metal–ceramic low-energy interfaces prevent Ni particle coarsening and impart long-term stability to the cermet. read less N. Deskins, S. Kerisit, K. Rosso, and M. Dupuis, “Molecular Dynamics Characterization of Rutile-Anatase Interfaces,” Journal of Physical Chemistry C. 2007. link Times cited: 61 Abstract: We report molecular dynamics (MD) simulations of interfaces … read more Abstract: We report molecular dynamics (MD) simulations of interfaces between rutile and anatase surfaces of TiO2. These interfaces are important for understanding mixed-phase catalysts, such as the Degussa P25 catalyst, and in particular as a first step toward characterizing electron/hole transport in these photoactive materials. Construction of these interfaces was possible with near-coincidence-site lattice (NCSL) theory. The results suggest adhesion energies for the most stable structures typically near −2 J/m2, and the interfaces appear energetically favorable due to an increase of six-coordinate Ti atoms (Ti6c). Two other notable observations emerge from this work. First, the interfaces are characterized as slightly disordered, with the disorder limited to a narrow region at the interface, in agreement with experiment. Second, formation of rutile octahedral structures was observed at the anatase side of the interface due to surface rearrangement. This appears as the beginning of an anatase-to-rutile phase tra... read less D. Sayle and T. Sayle, “Atomistic Models and Molecular Dynamics.” 2006. link Times cited: 1 Abstract: Here we show how atomistic computer simulation can help expe… read more Abstract: Here we show how atomistic computer simulation can help experiment unravel the rich structural complexity of oxide nanomaterials and, ultimately, aid the fabrication of nanomaterials with improved, tuneable or indeed new properties. We first explore the simulation methodologies: energy minimisation, monte-carlo, genetic algorithms and molecular dynamics together with the potential models used to describe the interactions between metal and oxide ions. These tools can be used to generate realistic structures that include all the essential microstructural features observed experimentally, such as surface structure (morphology, surface energy, faceting, surface steps, corners and edges), grain-boundaries and dislocations, intrinsic and extrinsic point defects and epitaxy. We show how the theoretician is able to capture all these (experimentally observed) structural details by attempting to simulate crystallisation. Equipped with realistic models, important properties can be calculated, including: electronic, chemical (catalytic activity, ionic diffusion and conductivity) and mechanical (hardness, elastic constants). This is illustrated by calculating the ease of oxygen extraction from the surface of a CeO2 nanocrystal compared with the bulk parent material with implications for oxidative catalysis. Throughout this chapter we emphasise the importance of molecular graphics – a much maligned and underrated tool – but without which, the generation of much of the simulation and experimental data would not have been possible. read less T. Sayle, S. C. Parker, and D. Sayle, “Ionic conductivity in nano-scale CeO2/YSZ heterolayers,” Journal of Materials Chemistry. 2006. link Times cited: 42 Abstract: CeO2 based materials are promising candidates as solid oxide… read more Abstract: CeO2 based materials are promising candidates as solid oxide electrolytes within fuel cell systems. In this capacity, the oxygen anion conductivity is pivotal. Sata et al. [Nature, 2000, 408, 946–949] demonstrated the ability to ‘fine tune’ conductivities in BaF2 and CaF2 by generating BaF2/CaF2 heterolayers with different nanoscale film thicknesses. The resulting fluoride ion conductivities were found to be orders of magnitude higher compared with the component BaF2 and CaF2 materials. Similarly, it may be possible to fabricate CeO2 thin films with tuneable conductivities. In this study, we explore this possibility using atomistic simulation. In particular, simulated amorphisation and recrystallisation was used to generate an atomistic model for a CeO2/YSZ (yttrium stabilised zirconia) heterolayered system and, using this model, the ionic diffusivity, conductivity and associated activation energy barriers were calculated. However, in contrast to the BaF2/CaF2 system, the heterolayered CeO2/YSZ system did not exhibit exemplary transport properties compared with the parent materials. This study describes a framework simulation procedure, which can be used in partnership with experiment, to explore a variety of microstructural features that may facilitate an increase in the ionic conductivity of heterolayered systems. read less
Funding	Award Title: Innovative Nanoinformatics models and tools: towards a Solid, verified and Integrated Approach to Predictive (eco)Toxicology (NanoSolveIT) Award Number: 814572 Award URI: https://cordis.europa.eu/project/id/814572 Funder: EU H2020

Short KIM ID The unique KIM identifier code.	SM_337243826931_000
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	Sim_LAMMPS_Buckingham_FisherMatsubara_2005_NiO__SM_337243826931_000
DOI	10.25950/7dfe7bc7 https://doi.org/10.25950/7dfe7bc7 https://commons.datacite.org/doi.org/10.25950/7dfe7bc7
KIM Item Type	Simulator Model
KIM API Version	2.2
Simulator Name The name of the simulator as defined in kimspec.edn.	LAMMPS
Potential Type	buckingham
Simulator Potential	buck/coul/long
Run Compatibility	portable-models

Verification Check Dashboard

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Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
N/A Thread safety can only be checked for KIM Models.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

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Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

(No matching species)

Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

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Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

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FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Cubic Crystal Basic Properties Table

Species: Ni

Species: O

Tests

EquilibriumCrystalStructure__TD_457028483760_002

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v002	view	870636
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v002	view	1466686
Equilibrium crystal structure and energy for NiO in AFLOW crystal prototype AB2_hR3_166_a_c v002	view	844503
Equilibrium crystal structure and energy for NiO in AFLOW crystal prototype AB_cF8_225_a_b v002	view	65195

EquilibriumCrystalStructure__TD_457028483760_003

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003

Creators:
Contributor: ilia
Publication Year: 2025
DOI: https://doi.org/10.25950/866c7cfa

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cF4_225_a v003	view	161500
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v003	view	186163
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_hP2_194_c v003	view	171510

Errors

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for NiO in AFLOW crystal prototype AB2_hR3_166_a_c v000	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v002	other	view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v002	other	view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v002	other	view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v002	other	view
Equilibrium crystal structure and energy for NiO in AFLOW crystal prototype AB2_mC6_12_a_i v002	other	view

LatticeConstantCubicEnergy__TD_475411767977_007

Test	Error Categories	Link to Error page
Equilibrium zero-temperature lattice constant for bcc Ni v007	other	view
Equilibrium zero-temperature lattice constant for bcc O v007	other	view
Equilibrium zero-temperature lattice constant for diamond Ni v007	other	view
Equilibrium zero-temperature lattice constant for diamond O v007	other	view
Equilibrium zero-temperature lattice constant for fcc Ni v007	other	view
Equilibrium zero-temperature lattice constant for fcc O v007	other	view
Equilibrium zero-temperature lattice constant for sc Ni v007	other	view
Equilibrium zero-temperature lattice constant for sc O v007	other	view

LatticeConstantHexagonalEnergy__TD_942334626465_005

Test	Error Categories	Link to Error page
Equilibrium lattice constants for hcp Ni v005	other	view
Equilibrium lattice constants for hcp O v005	other	view

No Driver

Verification Check	Error Categories	Link to Error page
MemoryLeak__VC_561022993723_004	other	view
PeriodicitySupport__VC_895061507745_004	other	view

Files

CMakeLists.txt
LICENSE
NiO.charges
NiO.pair
kimprovenance.edn
kimspec.edn
smspec.edn

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Sim_LAMMPS_Buckingham_FisherMatsubara_2005_NiO__SM_337243826931_000

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Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

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