LAMMPS ADP potential for the U-Mo system developed by Starikov et al. (2017) v000

Vasiliy I. Tseplyaev; Lada N Kolotova; Alexey Yu Kuksin; Daria Smirnova; Sergey Starikov

doi:10.25950/466f25ce

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Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000

Interatomic potential for Molybdenum (Mo), Uranium (U).
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Title A single sentence description.	LAMMPS ADP potential for the U-Mo system developed by Starikov et al. (2017) v000
Description	Developed for simulation of the structure and thermodynamic properties of cubic and tetragonal phases of U-Mo alloy
Species The supported atomic species.	Mo, U
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	NIST IPRP (https://www.ctcms.nist.gov/potentials/U.html#U-Mo)

Contributor	Ronald E. Miller
Maintainer	Ronald E. Miller
Developer	Vasiliy I. Tseplyaev Lada N Kolotova Alexey Yu Kuksin Daria Smirnova Sergey Starikov
Published on KIM	2019
How to Cite	This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Starikov SV, Kolotova LN, Kuksin AY, Smirnova DE, Tseplyaev VI. Atomistic simulation of cubic and tetragonal phases of U-Mo alloy: Structure and thermodynamic properties. Journal of Nuclear Materials [Internet]. 2018Feb;499:451–63. Available from: https://doi.org/10.1016/j.jnucmat.2017.11.047 doi:10.1016/j.jnucmat.2017.11.047 — (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] Tseplyaev VI, Kolotova LN, Kuksin AY, Smirnova D, Starikov S. LAMMPS ADP potential for the U-Mo system developed by Starikov et al. (2017) v000. OpenKIM; 2019. doi:10.25950/466f25ce [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. 42 Citations (32 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 . L. Kolotova and I. Gordeev, “Structure and Phase Transition Features of Monoclinic and Tetragonal Phases in U–Mo Alloys,” Crystals. 2020. link Times cited: 2 Abstract: Using molecular dynamics simulations, we studied the structu… read more Abstract: Using molecular dynamics simulations, we studied the structural properties of orthorhombic, monoclinic, and body-centered tetragonal (bct) phases of U–Mo alloys. A sequence of shear transformations between metastable phases takes place upon doping of uranium with molybdenum from pure α -U: orthorhombic α ′ → monoclinic α ″ → bct γ 0 → body-centered cubic (bcc) with doubled lattice constant γ s → bcc γ . The effects of alloy content on the structure of these phases have been investigated. It has been shown that increase in molybdenum concentration leads to an increase in the monoclinic angle and is more similar to the γ 0 -phase. In turn, tetragonal distortion of the γ 0 -phase lattice with displacement of a central atom in the basic cell along the <001> direction makes it more like the α ″ -phase. Both of these effects reduce the necessary shift in atomic positions for the α ″ → γ 0 -phase transition. read less L. Kolotova, S. Starikov, and V. Ozrin, “Atomistic Simulation of the Fission-Fragment-Induced Formation of Defects in a Uranium–Molybdenum Alloy,” Journal of Experimental and Theoretical Physics. 2019. link Times cited: 2 P. Jiang et al., “Development of U-Zr-Xe ternary interatomic potentials appropriate for simulation of defect and Xe behaviors in U-Zr system,” Journal of Nuclear Materials. 2023. link Times cited: 0 H. Chen, D. Yuan, H. Geng, W. Hu, and B. Huang, “Development of a machine-learning interatomic potential for uranium under the moment tensor potential framework,” Computational Materials Science. 2023. link Times cited: 0 S. Starikov, A. Abbass, R. Drautz, and M. Mrovec, “Disordering complexion transition of grain boundaries in bcc metals: Insights from atomistic simulations,” Acta Materialia. 2023. link Times cited: 0 S. Starikov, V. Jamebozorgi, D. Smirnova, R. Drautz, and M. Mrovec, “Atomistic simulations of pipe diffusion in bcc transition metals,” Acta Materialia. 2023. link Times cited: 0 B. Beeler and Y. Zhang, “The reconciliation and validation of a combined interatomic potential for the description of Xe in γU-Mo,” Frontiers in Nuclear Engineering. 2023. link Times cited: 0 Abstract: A U-Mo alloy has been selected as the fuel design for the co… read more Abstract: A U-Mo alloy has been selected as the fuel design for the conversion of high-performance research reactors in the United States. Efforts are ongoing to describe the fuel evolution as a function of time, for a variety of different reactor conditions. The accurate prediction of fuel evolution under irradiation requires the implementation of correct thermodynamic properties into mesoscale and continuum-level fuel performance modeling codes. Molecular dynamics has proven to be a valuable tool to parameterize or inform these higher-length scale models. However, there are currently inaccuracies in the only available U-Mo-Xe potential, which limits the predictive capabilities of molecular dynamics to inform critical phenomena in these fuel systems such as fission gas swelling. This work provides an updated U-Mo-Xe ternary interatomic potential which combines existing potentials in a reconciled format. The validation of the interatomic potential is performed by analyzing the phase stability and vacancy formation energies. Subsequently, Xe solution energies and an equation of state to describe Xe bubbles in U-Mo are calculated, providing 1) evidence of the significant differences between the prior ternary potential and the currently presented potential, and 2) updated data/tools for implementation into mesoscale simulation methodologies to study fission gas bubble evolution. read less X. Ou et al., “Mechanical Properties and Deformation Mechanisms of Nanocrystalline U-10Mo Alloys by Molecular Dynamics Simulation,” Materials. 2023. link Times cited: 0 Abstract: U-Mo alloys were considered to be the most promising candida… read more Abstract: U-Mo alloys were considered to be the most promising candidates for high-density nuclear fuel. The uniaxial tensile behavior of nanocrystalline U-10Mo alloys with average grain sizes of 8–23 nm was systematically studied by molecular dynamics (MD) simulation, mainly focusing on the influence of average grain size on the mechanical properties and deformation mechanisms. The results show that Young’s modulus, yield strength and ultimate tensile strength follow as average grain size increases. During the deformation process, localized phase transitions were observed in samples. Grain boundary sliding and grain rotation, as well as twinning, dominated the deformation in the smaller and larger grain sizes samples, respectively. Increased grain size led to greater localized shear deformation, resulting in greater stress drop. Additionally, we elucidated the effects of temperature and strain rate on tensile behavior and found that lower temperatures and higher strain rates not only facilitated the twinning tendency but also favored the occurrence of phase transitions in samples. Results from this research could provide guidance for the design and optimization of U-10Mo alloys materials. read less P. Söderlind, A. Landa, E. Moore, A. Perron, J. Roehling, and J. McKeown, “High-Temperature Thermodynamics of Uranium from Ab Initio Modeling,” Applied Sciences. 2023. link Times cited: 0 Abstract: We present high-temperature thermodynamic properties for ura… read more Abstract: We present high-temperature thermodynamic properties for uranium in its γ phase (γ-U) from first-principles, relativistic, and anharmonic theory. The results are compared to CALPHAD modeling. The ab initio electronic structure is obtained from density-functional theory (DFT) that includes spin–orbit coupling and an added self-consistent orbital-polarization (OP) mechanism for more accurate treatment of magnetism. The first-principles method is coupled to a lattice dynamics scheme that is used to model anharmonic lattice vibrations, namely, Self-Consistent Ab Initio Lattice Dynamics (SCAILD). The methodology can be summarized in the acronym DFT + OP + SCAILD. Upon thermal expansion, γ-U develops non-negligible magnetic moments that are included for the first time in thermodynamic theory. The all-electron DFT approach is shown to model γ-U better than the commonly used pseudopotential method. In addition to CALPHAD, DFT + OP + SCAILD thermodynamic properties are compared with other ab initio and semiempirical modeling and experiments. Our first-principles approach produces Gibbs free energy that is essentially identical to CALPHAD. The DFT + OP + SCAILD heat capacity is close to CALPHAD and most experimental data and is predicted to have a significant thermal dependence due to the electronic contribution. read less F. Lemma et al., “Microstructural and phase changes in alpha uranium investigated via in-situ studies and molecular dynamics.,” Journal of Nuclear Materials. 2023. link Times cited: 0 S. Zhu et al., “Density functional theory study of adsorption of H2O on γ-U(110) surface,” Indian Journal of Physics. 2023. link Times cited: 0 S. Starikov and D. Smirnova, “Details of structure transformations in pure uranium and U-Mo alloys: insights from classical atomistic simulation,” Journal of Nuclear Materials. 2023. link Times cited: 1 H. Macdonald et al., “The Thermo-Elastic Properties and Damping of U-6wt%Nb,” Journal of Nuclear Materials. 2023. link Times cited: 0 S. Bhoir, S. Pathak, S. Jayabun, and A. Sengupta, “Development of ICP‐OES Based Analytical Method with Prior Preferential Removal of Emission Rich Matrix by Elevated Temperature Ionic Liquid Based Extractive Mass Transfer for Determination of Metallic Constituents in U‐Mo Alloy: The Next Generation Nuclear Fuel,” ChemistrySelect. 2022. link Times cited: 0 B. Beeler, Y. Zhang, A. J. Hasan, G. Park, S. Hu, and Z. Mei, “Analyzing the effect of pressure on the properties of point defects in γU–Mo through atomistic simulations,” MRS Advances. 2022. link Times cited: 1 Abstract: Uranium–molybdenum (U–Mo) alloys in monolithic fuel foil are… read more Abstract: Uranium–molybdenum (U–Mo) alloys in monolithic fuel foil are the primary candidate for the conversion of high-performance research reactors in the USA. Monolithic fuel is utilized in a plate-type design with a zirconium diffusion barrier and aluminum cladding. These fuel types are unique in that they contain no plenum for the release of fission gases, which, in conjunction with the aluminum cladding, can lead to large stress states within the fuel. The nature of how fundamental processes of radiation damage, including the evolution of point defects, under such stresses occur is unknown. In this work, we present molecular dynamics simulations of the formation energy of point defects under applied stress. This work will allow for the implementation of stress-dependent microstructural evolution models of nuclear fuels, including those for both fission gas bubble growth and creep, which are critical to ensure the stable and predictable behavior of research reactor fuels. Graphical abstract read less A. Ullah, M. Usman, A. Shah, A. H. Shar, and M. Maqbool, “Ion Beam Effect on the Structural and Optical Properties of AlN:Er,” Journal of Composites Science. 2022. link Times cited: 0 Abstract: Erbium (Er)-doped Aluminum Nitride (AlN) thin films were dep… read more Abstract: Erbium (Er)-doped Aluminum Nitride (AlN) thin films were deposited and fabricated on Si (100) and Si (111) substrates in a Nitrogen atmosphere using the plasma magnetron sputtering technique. The deposited and fabricated thin films were thermally annealed at 900 °C in Argon (Ar) atmosphere. The samples were irradiated with protons at a dose of 1 × 1014 ions/cm2 which carried an incident energy of 335 keV, using a tandem pelletron accelerator. Rutherford backscattering spectroscopy (RBS) and X-ray diffraction (XRD) were used for the stoichiometric and structural analysis of the films, while Fourier transforms infrared spectroscopy (FTIR) was performed to track the changes in the optical characteristics of thin films before and after the ions’ irradiation and implantation. The irradiation has affected the optical and structural properties of the films, which could be exploited to use the AlN:Er films for various optoelectronic and solid-state device applications. read less J. French and X. Bai, “Molecular Dynamics Studies of Grain Boundary Mobility and Anisotropy in BCC γ-Uranium,” Journal of Nuclear Materials. 2022. link Times cited: 3 G. Hu et al., “Molecular Dynamic Calculation of Solidification Kinetic Coefficient of Metallic γ metallic uranium,” Journal of Nuclear Materials. 2021. link Times cited: 2 S. Starikov and D. Smirnova, “Optimized interatomic potential for atomistic simulation of Zr-Nb alloy,” Computational Materials Science. 2021. link Times cited: 15 S. Starikov et al., “Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models,” Physical Review Materials. 2021. link Times cited: 16 Abstract: The development of classical interatomic potential for iron … read more Abstract: The development of classical interatomic potential for iron is a quite demanding task with a long history background. A new interatomic potential for simulation of iron was created with a focus on description of crystal defects properties. In contrast with previous studies, here the potential development was based on force-matching method that requires only ab initio data as reference values. To verify our model, we studied various features of body-centered-cubic iron including the properties of point defects (vacancy and self-interstitial atom), the Peierls energy barrier for dislocations (screw and mix types), and the formation energies of planar defects (surfaces, grain boundaries, and stacking fault). The verification also implies thorough comparison of a potential with 11 other interatomic potentials reported in literature. This potential correctly reproduces the largest number of iron characteristics which ensures its advantage and wider applicability range compared to the other considered classical potentials. Here application of the model is illustrated by estimation of self-diffusion coefficients and the calculation of fcc lattice properties at high temperature. read less K. Mahbuba, B. Beeler, and A. Jokisaari, “Evaluation of the anisotropic grain boundaries and surfaces of α-U via molecular dynamics,” Journal of Nuclear Materials. 2021. link Times cited: 7 G. Park, B. Beeler, and M. Okuniewski, “An atomistic study of defect energetics and diffusion with respect to composition and temperature in γU and γU-Mo alloys,” Journal of Nuclear Materials. 2021. link Times cited: 10 M. Jin, Y. Gao, C. Jiang, and J. Gan, “Defect dynamics in γ-U, Mo, and their alloys,” Journal of Nuclear Materials. 2021. link Times cited: 3 D. Chaney et al., “Tuneable correlated disorder in alloys,” arXiv: Materials Science. 2020. link Times cited: 14 Abstract: Understanding the role of disorder and the correlations that… read more Abstract: Understanding the role of disorder and the correlations that exist within it, is one of the defining challenges in contemporary materials science. However, there are few material systems, devoid of other complex interactions, which can be used to systematically study the effects of crystallographic conflict on correlated disorder. Here, we report extensive diffuse x-ray scattering studies on the epitaxially stabilised alloy $\mbox{U}_{1-x}\mbox{Mo}_x$, showing that a new form of intrinsically tuneable correlated disorder arises from a mismatch between the preferred symmetry of a crystallographic basis and the lattice upon which it is arranged. Furthermore, combining grazing incidence inelastic x-ray scattering and state-of-the-art ab initio molecular dynamics simulations we discover strong disorder-phonon coupling. This breaks global symmetry and dramatically suppresses phonon-lifetimes compared to alloying alone, providing an additional design strategy for phonon engineering. These findings have implications wherever crystallographic conflict can be accommodated and may be exploited in the development of future functional materials. read less G. Hu, C. Luo, L. Wu, Q. Tang, Z. Ren, and B. Xu, “Molecular dynamics simulation of solid/liquid interfacial energy of uranium,” Journal of Nuclear Materials. 2020. link Times cited: 7 S. Starikov and V. Tseplyaev, “Two-scale simulation of plasticity in molybdenum: Combination of atomistic simulation and dislocation dynamics with non-linear mobility function,” Computational Materials Science. 2020. link Times cited: 9 D. Smirnova et al., “Atomistic description of self-diffusion in molybdenum: A comparative theoretical study of non-Arrhenius behavior,” Physical Review Materials. 2020. link Times cited: 16 Abstract: According to experimental observations, the temperature depe… read more Abstract: According to experimental observations, the temperature dependence of self-diffusion coefficient in most body-centered cubic metals (bcc) exhibits non-Arrhenius behavior. The origin of this behavio ... read less J. Chen, W. Ouyang, W. Lai, J. Li, and Z. Zhang, “A new type angular-dependent interatomic potential and its application to model displacement cascades in uranium,” Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2019. link Times cited: 5 D. Smirnova, S. Starikov, and A. Vlasova, “New interatomic potential for simulation of pure magnesium and magnesium hydrides,” Computational Materials Science. 2018. link Times cited: 17 D. Smirnova, S. Starikov, and I. Gordeev, “Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations,” Computational Materials Science. 2018. link Times cited: 13 B. Beeler, M. Cooper, Z. Mei, D. Schwen, and Y. Zhang, “Radiation driven diffusion in γU-Mo,” Journal of Nuclear Materials. 2021. link Times cited: 12 Y. Li, “A universal COMB potential for the whole composition range of the uranium oxygen system,” Journal of Nuclear Materials. 2019. link Times cited: 6 B. Waters, D. S. Karls, I. Nikiforov, R. Elliott, E. Tadmor, and B. Runnels, “Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework,” Computational Materials Science. 2022. link Times cited: 5 H. Wang, X. Pan, Y.-feng Wang, X.-R. Chen, Y.-X. Wang, and H. Geng, “Lattice dynamics and elastic properties of α-U at high-temperature and high-pressure by machine learning potential simulations,” Journal of Nuclear Materials. 2022. link Times cited: 6 W. Ouyang, W. Lai, J. Li, J.-bo Liu, and B.-xin Liu, “Atomic Simulations of U-Mo under Irradiation: A New Angular Dependent Potential,” Metals. 2021. link Times cited: 4 Abstract: Uranium-Molybdenum alloy has been a promising option in the … read more Abstract: Uranium-Molybdenum alloy has been a promising option in the production of metallic nuclear fuels, where the introduction of Molybdenum enhances mechanical properties, corrosion resistance, and dimensional stability of fuel components. Meanwhile, few potential options for molecular dynamics simulations of U and its alloys have been reported due to the difficulty in the description of the directional effects within atomic interactions, mainly induced by itinerant f-electron behaviors. In the present study, a new angular dependent potential formalism proposed by the author’s group has been further applied to the description of the U-Mo systems, which has achieved a moderately well reproduction of macroscopic properties such as lattice constants and elastic constants of reference phases. Moreover, the potential has been further improved to more accurately describe the threshold displacement energy surface at intermediate and short atomic distances. Simulations of primary radiation damage in solid solutions of the U-Mo system have also been carried out and an uplift in the residual defect population has been observed when the Mo content decreases to around 5 wt.%, which corroborates the negative role of local Mo depletion in mitigation of irradiation damage and consequent swelling behavior. read less A. Landa, P. Söderlind, and A. Wu, “Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory,” Applied Sciences. 2020. link Times cited: 8 Abstract: First-principles calculations within the density-functional-… read more Abstract: First-principles calculations within the density-functional-theory (DFT) approach are conducted in order to explore and explain the effect of small amounts of titanium on phase stability in the U-6Nb alloy. During rapid quenching from high to room temperature, metastable phases α′ (orthorhombic), α″ (monoclinic), and γ0 (tetragonal) can form, depending on Nb concentration. Important mechanical properties depend on the crystal structure and, therefore, an understanding of the effect of impurities on phase stability is essential. Insights on this issue are obtained from quantum-mechanical DFT calculations. The DFT framework does not rely on any material-specific assumptions and is therefore ideal for an unbiased investigation of the U-Nb system. read less B. G. del Rio, L. González, and D. González, “First principles study of liquid uranium at temperatures up to 2050 K,” Journal of Physics: Condensed Matter. 2020. link Times cited: 2 Abstract: Uranium compounds are used as fissile materials in nuclear r… read more Abstract: Uranium compounds are used as fissile materials in nuclear reactors. In present day reactors the most used nuclear fuel is uranium dioxide, but in generation-IV reactors other compounds are also being considered, such as uranium carbide and uranium mononitride. Upon possible accidents where the coolant would not circulate or be lost the core of the reactor would reach very high temperatures, and therefore it is essential to understand the behaviour of the nuclear fuel under such conditions for proper risk assessment. We consider here molten metallic uranium at several temperatures ranging from 1455 to 2050 K. Even though metallic uranium is not a candidate for nuclear fuel it could nevertheless be produced due to the thermochemical instability of uranium nitride at high temperatures. We use first principles techniques to analyse the behaviour of this system and obtain basic structural and dynamic properties, as well as some thermodynamic and transport properties, including atomic diffusion and viscosity. read less B. Borts, I. Laptev, A. Parkhomenko, A. F. Vanzha, I. Vorobjev, and Y. Marchenko, “ANALYSES OF STRUCTURE PHASE STABILITY OF U-Mo TARGET OF THE NEUTRON SOURCE,” Problems of Atomic Science and Technology. 2020. link Times cited: 0 Abstract: The paper presents analyses of structure phase stability of … read more Abstract: The paper presents analyses of structure phase stability of fuel materials by means of phase diagrams of martensite transformation method, proposed earlier for the system of “iron-carbon-vacancy”. It was shown that role of molybdenum in stabilization of uranium gamma-structure under irradiation is to hinder of the phase to phase transformations of martensite type. The role of point defects and electron structure in the process of homogenization of alloy structure in the process of irradiation was studied. read less G. Smirnov, G. Smirnov, V. Stegailov, and V. Stegailov, “Formation free energies of point defects and thermal expansion of bcc U and Mo,” Journal of Physics: Condensed Matter. 2019. link Times cited: 9 Abstract: -U is a high temperature body-centred cubic (bcc) phase of u… read more Abstract: -U is a high temperature body-centred cubic (bcc) phase of uranium which is mechanically unstable at T = 0 K. The point defect properties in pure bcc uranium are not sufficiently well studied. In this work we use classical molecular dynamics simulations with the thermodynamic integration approach to calculate the formation free energies of vacancies and interstitials in bcc uranium and, for comparison, in bcc molybdenum. Contrary to the majority of other metals where the formation free energy is (much) higher for interstitials than for vacancies, our results show that in -uranium interstitials are the dominating type of defects in thermal equilibrium. We discuss the possible implications of this finding in the context of the thermal expansion data for -U that provide a certain supporting evidence. read less Y. Lysogorskiy, T. Hammerschmidt, J. Janssen, J. Neugebauer, and R. Drautz, “Transferability of interatomic potentials for molybdenum and silicon,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 14 Abstract: Interatomic potentials are widely used in computational mate… read more Abstract: Interatomic potentials are widely used in computational materials science, in particular for simulations that are too computationally expensive for density functional theory (DFT). Most interatomic potentials have a limited application range and often there is very limited information available regarding their performance for specific simulations. We carried out high-throughput calculations for molybdenum and silicon with DFT and a number of interatomic potentials. We compare the DFT reference calculations and experimental data to the predictions of the interatomic potentials. We focus on a large number of basic materials properties, including the cohesive energy, atomic volume, elastic coefficients, vibrational properties, thermodynamic properties, surface energies and vacancy formation energies, which enables a detailed discussion of the performance of the different potentials. We further analyze correlations between properties as obtained from DFT calculations and how interatomic potentials reproduce these correlations, and suggest a general measure for quantifying the accuracy and transferability of an interatomic potential. From our analysis we do not establish a clearcut ranking of the potentials as each potential has its strengths and weaknesses. It is therefore essential to assess the properties of a potential carefully before application of the potential in a specific simulation. The data presented here will be useful for selecting a potential for simulations of Mo or Si. read less I. Novoselov et al., “Moment tensor potentials as a promising tool to study diffusion processes,” Computational Materials Science. 2018. link Times cited: 64 W. Setyawan, N. Gao, and R. Kurtz, “A tungsten-rhenium interatomic potential for point defect studies,” Journal of Applied Physics. 2018. link Times cited: 22 Abstract: A tungsten-rhenium (W-Re) classical interatomic potential is… read more Abstract: A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancies and self-interstitial defects sufficiently accurately and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancies and self-interstitial defects sufficiently accurately and gives the correct ground state self-interstitial configuration. Furthermore, by including liqu... read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	SM_682749584055_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_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000
DOI	10.25950/466f25ce https://doi.org/10.25950/466f25ce https://commons.datacite.org/doi.org/10.25950/466f25ce
KIM Item Type	Simulator Model
KIM API Version	2.1
Simulator Name The name of the simulator as defined in kimspec.edn.	LAMMPS
Potential Type	adp
Simulator Potential	adp
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
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	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
B The letter grade B was assigned because the normalized error in the computation was 1.89430e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	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.

Species: U

Species: Mo

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.

Species: Mo

Species: U

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.

Species: U

Species: Mo

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.

(No matching species)

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.

Species: U

Species: Mo

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.

Species: U

Species: Mo

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.

Species: Mo

Species: U

Cubic Crystal Basic Properties Table

Species: Mo

Species: U

Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.

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)
Cohesive energy versus lattice constant curve for bcc Mo v004	view	3551
Cohesive energy versus lattice constant curve for bcc U v004	view	3650
Cohesive energy versus lattice constant curve for diamond Mo v004	view	4249
Cohesive energy versus lattice constant curve for diamond U v004	view	3998
Cohesive energy versus lattice constant curve for fcc Mo v004	view	4734
Cohesive energy versus lattice constant curve for fcc U v004	view	3591
Cohesive energy versus lattice constant curve for sc Mo v004	view	6001
Cohesive energy versus lattice constant curve for sc U v004	view	3630

ElasticConstantsCrystal__TD_034002468289_000

Elastic constants for arbitrary crystals at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/888f9943

Computes the elastic constants for an arbitrary crystal. A robust computational protocol is used, attempting multiple methods and step sizes to achieve an acceptably low error in numerical differentiation and deviation from material symmetry. The crystal structure is specified using the AFLOW prototype designation as part of the Crystal Genome testing framework. In addition, the distance from the obtained elasticity tensor to the nearest isotropic tensor is computed.

Test	Test Results	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)
Elastic constants for U in AFLOW crystal prototype A_oC4_63_c at zero temperature and pressure v000		view	202635

ElasticConstantsCubic__TD_011862047401_006

Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

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)
Elastic constants for bcc Mo at zero temperature v006	view	9245
Elastic constants for bcc U at zero temperature v006	view	2367
Elastic constants for diamond Mo at zero temperature v001	view	23864
Elastic constants for diamond U at zero temperature v001	view	29878
Elastic constants for fcc Mo at zero temperature v006	view	2815
Elastic constants for fcc U at zero temperature v006	view	3039
Elastic constants for sc Mo at zero temperature v006	view	9885
Elastic constants for sc U at zero temperature v006	view	2623

ElasticConstantsHexagonal__TD_612503193866_004

Elastic constants for hexagonal crystals at zero temperature v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Test Results	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)
Elastic constants for hcp Mo at zero temperature v004		view	1751
Elastic constants for hcp U at zero temperature v004		view	2197

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 Mo in AFLOW crystal prototype A_cF4_225_a v002	view	82013
Equilibrium crystal structure and energy for U in AFLOW crystal prototype A_cF4_225_a v002	view	81792
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_cI2_229_a v002	view	84295
Equilibrium crystal structure and energy for U in AFLOW crystal prototype A_cI2_229_a v002	view	88492
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_hP1_191_a v002	view	42167
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_hP4_194_ac v002	view	94308
Equilibrium crystal structure and energy for U in AFLOW crystal prototype A_oC4_63_c v002	view	79656
Equilibrium crystal structure and energy for MoU in AFLOW crystal prototype AB2_tI6_139_a_e v002	view	46967

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003

Creators:
Contributor: brunnels
Publication Year: 2022
DOI: https://doi.org/10.25950/2c59c9d6

Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.

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)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Mo v001	view	3459624
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Mo v001	view	10247116
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Mo v001	view	5022737
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Mo v001	view	12570451

LatticeConstantCubicEnergy__TD_475411767977_007

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.

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 zero-temperature lattice constant for bcc Mo v007	view	5630
Equilibrium zero-temperature lattice constant for bcc U v007	view	6078
Equilibrium zero-temperature lattice constant for diamond Mo v007	view	8477
Equilibrium zero-temperature lattice constant for diamond U v007	view	9053
Equilibrium zero-temperature lattice constant for fcc Mo v007	view	9917
Equilibrium zero-temperature lattice constant for fcc U v007	view	6974
Equilibrium zero-temperature lattice constant for sc Mo v007	view	5982
Equilibrium zero-temperature lattice constant for sc U v007	view	6014

LatticeConstantHexagonalEnergy__TD_942334626465_005

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.

Test	Test Results	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 lattice constants for hcp Mo v005		view	51861
Equilibrium lattice constants for hcp U v005		view	40909

LinearThermalExpansionCoeffCubic__TD_522633393614_002

Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.

Test	Test Results	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)
Linear thermal expansion coefficient of bcc Mo at 293.15 K under a pressure of 0 MPa v002		view	591762

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.

Test	Test Results	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)
Monovacancy formation energy and relaxation volume for bcc Mo		view	2987667

VacancyFormationMigration__TD_554849987965_001

Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.

Test	Test Results	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)
Vacancy formation and migration energy for bcc Mo		view	12142892

Errors

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for U in AFLOW crystal prototype A_oC4_63_c v000	other	view

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

Test	Error Categories	Link to Error page
Broken-bond fit of high-symmetry surface energies in bcc Mo v004	other	view

Files

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U_Mo.adp.txt
kimprovenance.edn
kimspec.edn
smspec.edn

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Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000

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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

Errors

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