Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for V developed by Han et al. (2003) v000

Seungwu Han; Graeme J. Ackland; David J. Srolovitz; Luis A. Zepeda-Ruiz; Roberto Car

doi:10.25950/b27d65e6

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EAM_Dynamo_HanZepedaAckland_2003_V__MO_411020944797_000

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Interatomic potential for Vanadium (V).
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Title A single sentence description.	Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for V developed by Han et al. (2003) v000
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	Finnis-Sinclair potential for V developed by Han et al. (2003) in EAM form. In order to provide the input information required to fit a vanadium potential appropriate for radiation damage studies, we perform a series of first-principles calculations on six different interstitial geometries and vacancies. These calculations identify the 〈111〉dumbbell as the most stable interstitial with a formation energy of approximately 3.1 eV, at variance with predictions based upon existing potentials. Our potential is of Finnis–Sinclair type and is fitted exactly to the experimental equilibrium lattice parameter, cohesive energy, elastic constants and a calculated unrelaxed vacancy formation energy. Two additional potential parameters were used to obtain the best fit to the set of interstitial formation energies determined from the first-principles calculations. The resulting potential was found to accurately predict both the magnitude and ordering of the formation energies of six interstitial configurations and the unrelaxed vacancy ground state, in addition to accurately describing the migration characteristics of the stable interstitial and vacancy. This vanadium potential is capable of describing the point defect properties appropriate for radiation damage simulations as well as for simulations of more common crystal and simple defect properties.
Species The supported atomic species.	V
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/V.html)
Content Other Locations	http://homepages.ed.ac.uk/graeme/moldy/moldy.html

Contributor	Ellad B. Tadmor
Maintainer	Ellad B. Tadmor
Developer	Seungwu Han Graeme J. Ackland David J. Srolovitz Luis A. Zepeda-Ruiz Roberto Car
Published on KIM	2018
How to Cite	Click here to download this 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. 67 Citations (48 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 . J. J. Moller et al., “110 planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials,” Physical Review Materials. 2018. link Times cited: 18 Abstract: Large-scale atomistic simulations with classical potentials … read more Abstract: Large-scale atomistic simulations with classical potentials can provide valuable insights into microscopic deformation mechanisms and defect-defect interactions in materials. Unfortunately, these assets often come with the uncertainty of whether the observed mechanisms are based on realistic physical phenomena or whether they are artifacts of the employed material models. One such example is the often reported occurrence of stable planar faults (PFs) in body-centered cubic (bcc) metals subjected to high strains, e.g., at crack tips or in strained nano-objects. In this paper, we study the strain dependence of the generalized stacking fault energy (GSFE) of {110} planes in various bcc metals with material models of increasing sophistication, i.e., (modified) embedded atom method, angular-dependent, Tersoff, and bond-order potentials as well as density functional theory. We show that under applied tensile strains the GSFE curves of many classical potentials exhibit a local minimum which gives rise to the formation of stable PFs. These PFs do not appear when more sophisticated material models are used and have thus to be regarded as artifacts of the potentials. We demonstrate that the local GSFE minimum is not formed for reasons of symmetry and we recommend including the determination of the strain-dependent (110) GSFE as a benchmark for newly developed potentials. read less K. M. Davoudi, “Displacement field due to glide and climb of rectilinear dislocations in gradient elasticity,” Philosophical Magazine. 2020. link Times cited: 0 Abstract: ABSTRACT The aim of this article is to provide the displacem… read more Abstract: ABSTRACT The aim of this article is to provide the displacement field of a straight dislocation in gradient elasticity that can be implemented in dislocation dynamics simulations. The displacement and plastic strain fields of a dislocation depend on the history of the dislocation motion. The cut surface (or the branch cut) represents this history. When an edge dislocation glides, the branch cut must be parallel to the Burgers vector, and when a dislocation moves by a combination of glide and climb, extra terms need to be added to the displacement field to capture the correct discontinuity in the displacement field. The existing formulas for the dislocation displacement in gradient elasticity lack such considerations, which make them unsuitable for simulations. In addition, the previous formulas both in classical and gradient elasticity have contained some inaccuracies and miscalculations. In this paper, the displacement field of a dislocation and the corresponding plastic strain are derived in detail and a distinction between the dislocation due to glide and that due to climb has been made. Moreover, we discuss the shortcomings of Mura's [Micromechanics of Defects in Solids, 2nd ed., Martinus Nijhoff Publishers, 1987.] and Lazar and Maugin's [Dislocations in gradient elasticity revisited, Proc. R. Soc. Math. Phys. Engin. Sci. 462(2075) (2006), pp. 3465–3480.] calculations. We illustrate that Orowan's law is a direct result of the correct displacement and plastic strain fields. read less J. Byggmastar, K. Nordlund, and F. Djurabekova, “Gaussian approximation potentials for body-centered-cubic transition metals,” Physical Review Materials. 2020. link Times cited: 22 Abstract: We develop a set of machine-learning interatomic potentials … read more Abstract: We develop a set of machine-learning interatomic potentials for elemental V, Nb, Mo, Ta, and W using the Gaussian approximation potential framework. The potentials show good accuracy and transferability for elastic, thermal, liquid, defect, and surface properties. All potentials are augmented with accurate repulsive potentials, making them applicable to radiation damage simulations involving high-energy collisions. We study melting and liquid properties in detail and use the potentials to provide melting curves up to 400 GPa for all five elements. read less G. Lerma, B. Verschueren, B. Gurrutxaga-Lerma, and J. Verschueren, “Generalized Kanzaki force field of extended defects in crystals with applications to the modeling of edge dislocations,” Physical Review Materials. 2019. link Times cited: 4 Abstract: The Kanzaki forces and their associated multipolar moments a… read more Abstract: The Kanzaki forces and their associated multipolar moments are standard ways of representing point defects in an atomistically informed way in the continuum. In this article, the Kanzaki force approach is extended to other crystalline defects. The article shows how the resulting Kanzaki force ﬁelds are to be computed for any general extended defect by ﬁrst computing the relaxed defect’s structure and then deﬁning an afﬁne mapping between the said defect structure and the original perfect lattice. This methodology can be employed to compute the Kanzaki force ﬁeld of any mass-conserving defect, including dislocations, grain and twin boundaries, or cracks. Particular focus is then placed on straight edge dislocation in face-centered cubic (fcc) and body-centered cubic (bcc) pure metals, which are studied along different crystallographic directions. The particular characteristics of these force ﬁelds are discussed, drawing a distinction between the slip Kanzaki force ﬁeld associated with the Volterra disregistry that characterizes the dislocation, and the core Kanzaki force ﬁeld associated with the speciﬁc topology of the dislocation’s core. The resulting force ﬁelds can be employed to create elastic models of the dislocation that, unlike other regularization procedures, offer a geometrically true representation of the core and the elastic ﬁelds in its environs, capturing all three-dimensional effects associated with the core. DOI: 10.1103/PhysRevMaterials read less S. Xu and Y. Su, “Dislocation nucleation from symmetric tilt grain boundaries in body-centered cubic vanadium,” Physics Letters A. 2018. link Times cited: 24 A. Arjhangmehr and S. Feghhi, “Evolution pattern of collision cascades in bcc V with different grain boundary structures: an atomic scale study,” Philosophical Magazine. 2017. link Times cited: 6 Abstract: In this paper, by means of atomic-scale simulations, we inve… read more Abstract: In this paper, by means of atomic-scale simulations, we investigate modifications of the evolution pattern of collision cascades in bcc vanadium (V) with different grain boundary (GB) structures on picosecond (ps) timescale. In primary damage state, in agreement with previous results of bcc and fcc bi-crystals, we find that the GBs in V are biased towards interstitials. The biased absorption of interstitials over vacancies reduces the in-cascade annihilation of vacancy-interstitial pairs and leads to aggregation of more number of vacancies in the grains interiors. The sessile vacancies accumulate in the bulk and form immobile vacancy clusters; in contrast, the glissile interstitials disperse in the damage zone and mostly diffuse in the form of single self-interstitial atoms (SIAs)/di-interstitials towards the GB region. Moreover, meanwhile, as we discuss the mechanisms that reduce (or increase) the concentration of defects in bi-crystal structures on picosecond timescale, we study the energetics of defects in close vicinity of pristine GBs, as an alternative driving force that facilitates formation and accumulation of defects in the GB regions. Finally, in a prolonged irradiation, we examine stability and sink properties of the damaged GBs. The results reveal that, irrespective of GB structure, the presence of grain boundaries leads to aggregation of more number of vacancies in the grain interiors in continuous bombardment. Overall, based on the results obtained in the primary damage event and the prolonged irradiation, we conclude that the GBs in bcc V act as efficient defect sinks on the simulated time frame. read less X.-T. Shu, S. Xiao, H. Deng, L. Ma, and W. Hu, “Atomistic simulation of crack propagation in single crystal tungsten under cyclic loading,” Journal of Materials Research. 2017. link Times cited: 12 Abstract: The propagation of a pre-existing center crack in single cry… read more Abstract: The propagation of a pre-existing center crack in single crystal tungsten under cyclic loading was examined by molecular dynamics (MD) simulations at various temperatures. The results indicated that the deformation mechanism and fracture behavior at crack tip were differences for variously oriented cracks. The [001](010) crack propagated as the form of the formation of slip, while the deformation mechanisms of [10–1](101) crack were blunting voids at 300 K. At higher temperature, many more slip systems were activated resulting in the change of mode of crack propagation. Simulated results showed that the effect of temperature on deformation mechanism and fracture behavior of [001](010) crack was more sensitive than that of [10–1](101) crack. Meanwhile, the influence of a 5〈310〉{110} model grain boundary (GB) on crack propagation was also discussed. Detailed analysis showed that the grain boundary resisted the crack growth by changing the deformation mechanisms and the path of crack propagation at crack tip before the crack reached the grain boundary, and had an important influence on the crack growth rate. read less X. Zhu, C. Wang, N. Hu, W. Hu, W. Duan, and L. Yang, “Irradiation damage of helium-accumulated vanadium: atomic simulations,” RSC Advances. 2016. link Times cited: 2 Abstract: Molecular dynamics simulations have been implemented to gain… read more Abstract: Molecular dynamics simulations have been implemented to gain insight into the displacement cascades in vanadium containing substitutional He atoms with several different concentrations from 0.2 to 1.0 at%. The dependence of displacement cascades on the irradiation temperature (300 and 600 K) and energy of the primary knock-on atom (from 5 to 40 keV) have been analysed. It was shown that the number of Frenkel pairs increases with the increase of the energy of the primary knock-on atom. The increasing rate of the number of Frenkel pairs at 600 K is lower than that at 300 K. The predominant attention has been focused on the formation of He-vacancy clusters. The obtained results show that the number of He-vacancy clusters increases with the increase in He concentration and the energy of the primary knock-on atom. The largest size of He-vacancy is independent on the energy of the primary knock-on atom and the irradiation temperature at low He concentrations. The configurations of small He-vacancy clusters are different from those in iron. The He atoms in He-vacancy clusters prefer to occupy the tetrahedral interstitial sites rather than the octahedral interstitial sites. read less Z. Chen, G. Lu, N. Kioussis, and N. Ghoniem, “The crucial role of chemistry on mobile properties of dislocation,” Philosophical Magazine. 2010. link Times cited: 0 Abstract: Dislocation–solute interactions are ubiquitous in solids, ye… read more Abstract: Dislocation–solute interactions are ubiquitous in solids, yet their dual nature in strengthening or softening the material is not well understood. Results of a novel concurrent multiscale approach reveal that the local environment of W solutes in Ta has a dramatic effect both on the dislocation mobility and slip paths. W solutes can enhance or reduce the mobility, and may result in spontaneous dislocation glide. The atomistic mechanism responsible for the dual nature of solutes is elucidated. read less Z. Chen, G. Lu, N. Kioussis, and N. Ghoniem, “Effect of the local environment on the mobility of dislocations in refractory bcc metals: Concurrent multiscale approach,” Physical Review B. 2008. link Times cited: 5 Abstract: Using a concurrent multiscale approach we demonstrate that t… read more Abstract: Using a concurrent multiscale approach we demonstrate that the local environment of transition-metal solutes in refractory bcc metals has a large effect on the mobility and slip paths of dislocation. The results reveal that solid solutes or nanoclusters of different geometries may lead to solid-solution hardening or softening, in agreement with experiment, including spontaneous dislocation glide and activation of new slip planes. The underlying electronic mechanism is the change in the anisotropy of the lattice resistance induced by solutes. read less M. Mendelev, S. Han, W. Son, G. Ackland, and D. Srolovitz, “Simulation of the interaction between Fe impurities and point defects in V,” Physical Review B. 2007. link Times cited: 56 Abstract: We report improved results of atomistic modeling of V-Fe all… read more Abstract: We report improved results of atomistic modeling of V-Fe alloys. We introduced an electronic structure embedding approach to improve the description of the point defects in first-principles calculations, by including the semicore electrons in some V atoms those near the interstitial where the semicore levels are broadened but not those further from the point defect. This enables us to combine good accuracy for the defect within large supercells and to expand the data set of first-principles point defect calculations in vanadium with and without small amounts of iron. Based on these data, previous first-principles work, and new calculations on the alloy liquid, we fitted an interatomic potential for the V-Fe system which describes the important configurations likely to arise when such alloys are exposed to radiation. This potential is in a form suitable for molecular dynamics MD simulations of large systems. Using the potential, we have calculated the migration barriers of vacancies in the presence of iron, showing that these are broadly similar. On the other hand, MD simulations show that V self-diffusion at high temperatures and Fe diffusion are greatly enhanced by the presence of interstitials. read less L. Zepeda-Ruiz, J. Rottler, B. Wirth, R. Car, and D. Srolovitz, “Self-interstitial transport in vanadium,” Acta Materialia. 2005. link Times cited: 22 L. Zepeda-Ruiz, J. Marian, and B. D. W. , “On the character of self-interstitial dislocation loops in vanadium,” Philosophical Magazine. 2005. link Times cited: 5 Abstract: Molecular statics and molecular dynamics simulations based o… read more Abstract: Molecular statics and molecular dynamics simulations based on a new Finnis–Sinclair potential were used to investigate the energy and structure of self-interstitial atom (SIA) dislocation loops in vanadium. The results are compared to experimental observations and recent results in ferritic alloys which detail the formation mechanism responsible for the nucleation and growth mechanism of ⟨100⟩ dislocation loops. The SIA dislocation loops in vanadium are composed of ⟨111⟩ split dumbbells and crowdions. The clusters can be described as perfect prismatic dislocation loops with Burgers vector b = 1/2⟨111⟩. As the loops grow, SIAs fill successive jogged-edge rows with minimum free-energy cusps corresponding to unjogged filled hexagonal shells. Notably, dislocation loops of ⟨100⟩ Burgers vector are not observed in vanadium, and these results provide a basis for understanding the experimental observations. read less L. Zepeda-Ruiz, S. Han, D. Srolovitz, R. Car, and B. Wirth, “Molecular dynamics study of the threshold displacement energy in vanadium,” Physical Review B. 2003. link Times cited: 27 Abstract: The threshold displacement energy (TDE) is calculated for va… read more Abstract: The threshold displacement energy (TDE) is calculated for vanadium as a function of temperature and orientation by molecular dynamics simulations. The TDE varies from 13 to 51 eV, depending on orientation and is nearly temperature independent between 100 and 900 K. The lowest TDE is in the 〈100〉 direction. We characterize the defects associated with the displacement simulations and found that they consist of vacancies and 〈111〉-split dumbbells. read less Z. Yan, J. Zhao, R. Liu, B. Liu, Y.-lin Shao, and M. Liu, “An insight into sintering mechanisms of silicon carbide nanoparticles with additives using MD simulation,” Powder Technology. 2023. link Times cited: 0 R. Qiu et al., “Molecular dynamics simulations of displacement cascades in vanadium: Generation and types of dislocation loops,” Nuclear Materials and Energy. 2023. link Times cited: 1 R. Wang et al., “Classical and machine learning interatomic potentials for BCC vanadium,” Physical Review Materials. 2022. link Times cited: 3 Abstract: BCC transition metals (TMs) exhibit complex temperature and … read more Abstract: BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects. Classical empirical and semi-empirical interatomic potentials have limited capability in modelling defect properties such as the screw dislocation core structures and Peierls barriers in the BCC structure. Machine learning (ML) potentials, trained on DFT-based datasets, have shown some successes in reproducing dislocation core properties. However, in group VB TMs, the most widely-used DFT functionals produce erroneous shear moduli C 44 which are undesirably transferred to machine-learning interatomic potentials, leaving current ML approaches unsuitable for this important class of metals and alloys. Here, we develop two interatomic potentials for BCC vanadium (V) based on (i) an extension of the partial electron density and screening parameter in the classical semi-empirical modiﬁed embedded-atom method (XMEAM-V) and (ii) a recent hybrid descriptor in the ML Deep Potential framework (DP-HYB-V). We describe distinct features in these two disparate approaches, including their dataset generation, training procedure, weakness and strength in modelling lattice and defect properties in BCC V. Both XMEAM-V and DP-HYB-V reproduce a broad range of defect properties (vacancy, self-interstitials, surface, dislocation) relevant to plastic deformation and fracture. In particular, XMEAM-V reproduces nearly all mechanical and thermodynamic properties at DFT accuracies and with C 44 near experimental value. XMEAM-V also naturally exhibits the anomalous slip at 77 K widely observed in group VB and VIB TMs and outperforms all existing, publically available interatomic potentials for V. The XMEAM thus provides a practical path to developing accurate and efﬁcient interatomic potentials for nonmagnetic BCC TMs and possibly multi-principal element TM alloys. read less R. Zheng, L. Yang, and L. Zhang, “Grain Boundary Migration as a Self-Healing Mechanism of Tungsten at High Temperature,” Metals. 2022. link Times cited: 2 Abstract: The tungsten components in nuclear fusion reactors need to w… read more Abstract: The tungsten components in nuclear fusion reactors need to withstand the radiation cascade damage caused by the neutron bombardment of high temperature and high throughput fusion reaction during service. These damages are mainly present as a high concentration of point defects and clusters, which lead to a series of problems such as irradiation-hardening and decreased thermal conductivity of materials. In this study, molecular dynamics simulations are carried out to study the dynamic interaction between grain boundaries and the void in tungsten at high temperatures (T > 2500 K). Different interatomic potentials of W were tested, and the most appropriate one was selected by the thermodynamic and kinetic properties of W. Simulation results show that the dynamic migration of grain boundary can absorb the void, but the absorption efficiency of grain boundaries is sensitive to their structural characteristics, where the high-angle GBs are more absorptive to the void than the low-angle GBs. It is found that the void absorption cannot be completely attributed to the thermal diffusion mechanism during the GB-void interaction; the dynamic migration of high-angle GBs can significantly accelerate the void absorption. This study reveals a GB migration-induced self-healing mechanism of W at high temperatures. read less X. Huang et al., “Effect of Re aggregation doping configurations on the thermal and mechanical properties of W-Re alloys:A molecular dynamics study,” Journal of Nuclear Materials. 2022. link Times cited: 2 I. Shepelev, D. Bachurin, E. Korznikova, and S. Dmitriev, “Highly efficient energy and mass transfer in bcc metals by supersonic 2-crowdions,” Journal of Nuclear Materials. 2022. link Times cited: 7 P. Hiremath, S. Melin, E. Bitzek, and P. Olsson, “Effects of interatomic potential on fracture behaviour in single- and bicrystalline tungsten,” Computational Materials Science. 2022. link Times cited: 14 H. Wang, Z. Dong, S. Yuan, X. Guo, R. Kang, and Y. Bao, “Effects of tool geometry on tungsten removal behavior during nano-cutting,” International Journal of Mechanical Sciences. 2022. link Times cited: 19 R. Murzaev, A. Y. Morkina, and I. I. Tuvalev, “Dynamics of delocalized vibrational modes in bcc W: impact of interatomic potential,” Saratov Fall Meeting. 2022. link Times cited: 0 Abstract: In the bcc W, the simulation of oscillations was carried out… read more Abstract: In the bcc W, the simulation of oscillations was carried out according to the patterns of nonlinear delocalized vibrational modes - exact solutions of the equations of motion of atoms, the geometry of which is determined by the symmetry of the lattice. Two-dimensional cases of vibrations in one of the close-packed planes and three-dimensional cases, where the motions of atoms have three components in space, were considered. The amplitude-frequency characteristics (AFC) of these modes were calculated for several interatomic potentials available in the LAMMPS library. read less U. Gökmen, Z. Özkan, U. Taşci, and Ocak S. Bi̇lge, “Investigation of radiation shielding by adding Al2O3 and SiO2 into the high-speed steel composites: comparative study,” Physica Scripta. 2022. link Times cited: 6 Abstract: In this study, Phy-X/PSD software was utilized for searching… read more Abstract: In this study, Phy-X/PSD software was utilized for searching the neutron shielding and gamma-ray shielding features of the high-speed steel composites. The effects of the Al2O3 and SiO2 contents on the irradiation properties of the T15 (0.4Si, 0.4Mn, 0.5Mo, 1.5C, 4.5Cr, 4.75Co, 5.0 V, 12.5 W) + (0%–30%) composite material were examined. The properties of the linear attenuation coefficients (LAC), half-value layer (HVL), fast neutron removal cross-sections (FNRC), mean free path (MFP), effective conductivity (C eff ), mass attenuation coefficient (MAC), exposure buildup factors (EBF), tenth-value layer (TVL), effective atomic number (Z eff ) were determined for the energy varying between 0.015 MeV and 15 MeV. The investigation revealed that the MAC and LAC values in the T15 composite material declined with the increase in the SiO2 or Al2O3 contents in the composite. On the other hand, the Geometric Progression (G-P) method was utilized to determine the EBFs under the penetration depth of up to 40 mfp and the same energy range. According to the results of the G-P method, the values of HVL varied from 0.01 to0.034 cm, TVL values varied from 0.01 to 0.112 cm, while FNRC values varied from 6.584 cm−1 to 8.27 cm−1, and C eff values varied from 1.36 × 1011 S m−1 to 3.12 × 1011 S m−1. The results revealed that the T15 high-speed steel composite provided the maximum photon shielding capacity because it showed the lowest HVL value while showing the highest Z eff , and MAC values. The T15 + 20% Al2O3 composite material had the highest FNRC due to its higher density. The present investigation can be considered original in terms of a few aspects. Consequently, these new shielding materials can be chosen as shielding materials against gamma radiation. In addition to contributing to several popular technologies including space technologies and nanotechnology, the present study can also contribute to nuclear technology. read less N. Gayathri et al., “Post irradiated microstructure and mechanical properties of pure V,” Journal of Nuclear Materials. 2022. link Times cited: 4 Z. Zhang, S.-L. Lu, J.-B. Yang, and Z.-F. Zhang, “The criterion of anomalous slip at 0 K in body centered cubic metals,” Tungsten. 2022. link Times cited: 0 Y. Sun, X. Huang, F. Liu, and H. Chu, “Equivalent surface energy of nanovoids in metallic crystals,” Computational Materials Science. 2021. link Times cited: 3 N. Bertin, W. Cai, S. Aubry, and V. Bulatov, “Core energies of dislocations in bcc metals,” Physical Review Materials. 2021. link Times cited: 5 Abstract: Accurate methods and an efficient workflow for computing and… read more Abstract: Accurate methods and an efficient workflow for computing and documenting dislocation core energies are developed and applied to $\frac{1}{2}\ensuremath{\langle}111\ensuremath{\rangle}$ and $\ensuremath{\langle}100\ensuremath{\rangle}$ dislocations in five body-centered cubic (bcc) metals W, Ta, V, Mo, and $\ensuremath{\alpha}$-Fe represented by 13 model interatomic potentials. For each dislocation type, dislocation core energies are extracted for a large number of dislocation characters thoroughly sampling the entire 2-space of crystallographic line orientations of the bcc lattice. Of particular interest, core energies of the $\frac{1}{2}\ensuremath{\langle}111\ensuremath{\rangle}{110}$ dislocations are found to be distinctly asymmetric with respect to the sign of the character angle, whereas core energies of $\ensuremath{\langle}100\ensuremath{\rangle}{110}$ junction dislocations exhibit marked cusps for line orientations vicinal to the closed-packed $\ensuremath{\langle}111\ensuremath{\rangle}$ directions. Our findings furnish substantial insights for developing accurate models of dislocation core energies employed in mesoscale dislocation dynamics simulations of crystal plasticity. read less P. Weck, P. Kalita, T. Ao, S. Crockett, S. Root, and K. Cochrane, “Shock compression of vanadium at extremes: Theory and experiment,” Physical Review B. 2020. link Times cited: 7 X. Guo et al., “Study on subsurface layer of nano-cutting single crystal tungsten in different crystal orientations,” Applied Surface Science. 2020. link Times cited: 18 X.-T. Li, X. Tang, Y. Fan, and Y. Guo, “The interstitial emission mechanism in a vanadium-based alloy,” Journal of Nuclear Materials. 2020. link Times cited: 9 Y. Chen, X. Liao, N. Gao, W. Hu, F. Gao, and H. Deng, “Interatomic potentials of W–V and W–Mo binary systems for point defects studies,” Journal of Nuclear Materials. 2020. link Times cited: 13 Z. Xia, Z. Zhang, J.-X. Yan, J. Yang, and Z. F. Zhang, “Simulation of the interaction between two different 1/2<111> screw dislocations in body-centered-cubic metal niobium,” Computational Materials Science. 2020. link Times cited: 5 D. Wen, Y. Deng, X. Dai, Z.-an Tian, Y. Mo, and P. Peng, “Evolution of local atomic structures during rapid solidification of liquid metal W,” Modern Physics Letters B. 2018. link Times cited: 3 Abstract: Molecular dynamics (MD) simulations were performed to invest… read more Abstract: Molecular dynamics (MD) simulations were performed to investigate the evolution of local atomic structure during rapid solidification of liquid metal W. The microstructures were characterized by means of potential energy (PE) per atom, pair distribution function and largest standard cluster analysis (LSCA). Instead of [12/555] perfect icosahedra, the [8/555 2/544 2/433] distorted icosahedra dominated in W monatomic metallic glasses (MGs). With the decrease of temperature, these clusters in metal W systems aggregated steeply into icosahedral medium-range orders (IMROs), especially in the super-cooling liquid region. Moreover, the maximal size [Formula: see text] of IMROs played a control role in the formation of W monatomic MGs rather than the number [Formula: see text]. The mean local fivefold symmetry [Formula: see text] of IMROs was demonstrated to be an effective indicator to characterize the glass transition of monatomic metal W liquids. read less M. Poschmann, J. Lin, H. Geerlings, I. Winter, and D. Chrzan, “Strain-induced variant selection in heterogeneous nucleation of α -Ti at screw dislocations in β -Ti,” Physical Review Materials. 2018. link Times cited: 4 Abstract: Heterogeneous nucleation of the α to β phase transition at 〈… read more Abstract: Heterogeneous nucleation of the α to β phase transition at 〈1 1 1〉β-type screw dislocations in pure titanium is examined through a combination of elasticity theory and molecular dynamics simulation using a modified embedded atom method potential. These screw dislocations act as heterogeneous nucleation sites and increase the α phase growth rate, but also restrict the orientation of the α nuclei to certain directions along which the strain field of the dislocation aligns with the strain required to complete the Burgers transformation path. Simulations and elasticity theory predict the same three α phase variants along the same preferential directions for α nucleus growth in the early stages of transformation. Previous elasticity theory calculations indicate that this growth does not result in the elastically preferred habit plane for the α nucleus. Molecular dynamics simulations on many-layer supercells presented here show that large α plates will change their growth direction towards the predicted habit plane, but this rotation is resisted by the line tension of the dislocation until the α precipitate detaches from the dislocation. read less M. Jin, C. Permann, and M. Short, “Breaking the power law: Multiscale simulations of self-ion irradiated tungsten,” Journal of Nuclear Materials. 2018. link Times cited: 9 J. Fu, X. Li, B. Johansson, and J. Zhao, “Improved Finnis-Sinclair potential for vanadium-rich V–Ti–Cr ternary alloys,” Journal of Alloys and Compounds. 2017. link Times cited: 13 G. Ackland, “Rapid Equilibration by algorithmic quenching the ringing mode in molecular dynamics,” MRS Advances. 2016. link Times cited: 5 Abstract: Long wavelength acoustic phonons are normally weakly coupled… read more Abstract: Long wavelength acoustic phonons are normally weakly coupled to other vibrational modes in a crystalline system. This is particularly problematic in molecular dynamics calculations where vibrations at the system-size scale are typically excited at initiation. The equilibration time for these vibrations depends on the strength of coupling to other modes, so is typically very long. A very simple deterministic method is presented which removes this problem. Examples of equilibration in lithium and a martensitic phase transition in sodium are used to demonstrate the method. read less W. Zhang et al., “Development of a pair potential for Ni–He,” Journal of Nuclear Materials. 2016. link Times cited: 10 S. Xu, Z. Hao, Y. Su, W. J. Hu, Y. Yu, and Q. Wan, “Atomic collision cascades on void evolution in vanadium,” Radiation Effects and Defects in Solids. 2012. link Times cited: 12 Abstract: Molecular dynamics simulations were performed to study void … read more Abstract: Molecular dynamics simulations were performed to study void evolution subject to unidirectional self-bombardment and radiation-induced variation of mechanical properties in single crystalline vanadium. 3D simulation cells of perfect body-centered cubic (BCC) vanadium, as well as those with one, two, four, and six voids, were investigated. For the no void case, the maximum number of defects, maximum volumetric swelling, and the number of defects left in bulk after a sufficiently long recovery period increased with higher primary recoil energy. For the cases containing voids, a primary recoil energy was carefully assigned to an atom so as to initiate a dense collision spike in the voids center, where some self-interstitial atoms gained kinetic energy by secondary replacement collision sequence traveling along the ⟨ 111⟩ direction. It is found that the larger or the greater the number of voids contained initially in the box, the larger the normalized void volume, and the smaller the volumetric swelling after sufficient recovery of systems. In the single void case, the void became elongated along the bombarding direction; in the multiple void cases, the voids coalesced only when the intervoid ligament distance was short. After sufficient relaxation of the irradiated specimen, a hydrostatic tension was exerted on the box, where the voids were treated as dislocation sources. It is shown that with higher primary recoil energy, the yield stress dropped in cases with smaller or fewer voids but rose in those with larger or greater number of voids. This radiation-induced softening to hardening transition with increasing dislocation density can be attributed to the combined effects of the defect-induced dislocation nucleation and the resistance of defects to dislocation motion. Moreover, as the primary recoil energy increased, the ductility of vanadium in the no void case decreased, but was only slightly changed in the cases containing void. read less T. Klaver, D. Hepburn, and G. Ackland, “Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles,” Performance Evaluation. 2011. link Times cited: 54 Abstract: We present results of an extensive set of first-principles d… read more Abstract: We present results of an extensive set of first-principles density functional theory calculations of point defect formation, binding, and clustering energies in austenitic Fe with dilute concentrations of Cr and Ni solutes. A large number of possible collinear magnetic structures were investigated as appropriate reference states for austenite. We found that the antiferromagnetic single- and double-layer structures with tetragonal relaxation of the unit cell were the most suitable reference states and highlighted the inherent instabilities in the ferromagnetic states. Test calculations for the presence and influence of noncollinear magnetism were performed but proved mostly negative. We calculate the vacancy formation energy to be between 1.8 and 1.95 eV. Vacancy cluster binding was initially weak at 0.1 eV for divacancies but rapidly increased with additional vacancies. Clusters of up to six vacancies were studied and a highly stable octahedral cluster and stacking fault tetrahedron were found with total binding energies of 2.5 and 2.3 eV, respectively. The ?100? dumbbell was found to be the most stable self-interstitial with a formation energy of between 3.2 and 3.6 eV and was found to form strongly bound clusters, consistent with other fcc metals. Pair interaction models were found to be capable of capturing the trends in the defect cluster binding energy data. Solute-solute interactions were found to be weak in general, with a maximal positive binding of 0.1 eV found for Ni-Ni pairs and maximum repulsion found for Cr-Cr pairs of ?0.1 eV. Solute cluster binding was found to be consistent with a pair interaction model, with Ni-rich clusters being the most stable. Solute-defect interactions were consistent with Ni and Cr being modestly oversized and undersized solutes, respectively, which is exactly opposite to the experimentally derived size factors for Ni and Cr solutes in type 316 stainless steel and in the pure materials. Ni was found to bind to the vacancy and to the ?100? dumbbell in the tensile site by 0.1 eV and was repelled from mixed and compressive sites. In contrast, Cr showed a preferential binding to interstitials. Calculation of tracer diffusion coefficients found that Ni diffuses significantly more slowly than both Cr and Fe, which is consistent with the standard mechanism used to explain radiation-induced segregation effects in Fe-Cr-Ni austenitic alloys by vacancy-mediated diffusion. Comparison of our results with those for bcc Fe showed strong similarity for pure Fe and no correlation with dilute Ni and Cr. read less G. Liu, G. Liu, D. Nguyen-Manh, B. Liu, and D. Pettifor, “Magnetic properties of point defects in iron within the tight-binding-bond Stoner model,” Physical Review B. 2005. link Times cited: 48 Abstract: The tight-binding Stoner model of band magnetism is generali… read more Abstract: The tight-binding Stoner model of band magnetism is generalized to account for local charge neutrality by working within the tight-binding-bond (TBB) representation of the binding energy. We show that the analytic forces within this TBB Stoner model take a very simple form because neither the renormalization in the on-site energies due to local charge neutrality nor the change in local magnetic moments due to atomic displacement enters explicitly. This d band TBB Stoner model is found to reproduce qualitatively the variations in local moments on and around point defects that are predicted by first principles density functional theory. In agreement with experiments, the formation energies show that the most stable self-interstitial defect is the dumbbell. read less S. Dudarev, “’quantum core’ interatomic potentials for transition metals,” Journal of Nuclear Materials. 2004. link Times cited: 4 Z. Yan, H. Sheng, E. Ma, B. Xu, J. Li, and L. Kong, “Intermediate structural evolution preceding growing BCC crystal interface in deeply undercooled monatomic metallic liquids,” Acta Materialia. 2021. link Times cited: 6 Y.-qi Jiang, “Study the atomistic structure of monatomic vanadium under different cooling rates by molecular dynamics simulation,” Journal of Molecular Liquids. 2021. link Times cited: 5 G. Ackland and G. Bonny, “Interatomic Potential Development,” Comprehensive Nuclear Materials. 2020. link Times cited: 4 Y. Ashkenazy and R. Averback, “Kinetic stages in the crystallization of deeply undercooled body-centered-cubic and face-centered-cubic metals,” Acta Materialia. 2010. link Times cited: 68 K. Nordlund and R. Averback, “Point Defects in Metals.” 2005. link Times cited: 2 I. V. Kosarev, S. A. Shcherbinin, A. Kistanov, R. Babicheva, E. Korznikova, and S. V. Dmitriev, “An approach to evaluate the accuracy of interatomic potentials as applied to tungsten,” Computational Materials Science. 2024. link Times cited: 1 A. Lipnitskii and V. Saveliev, “Development of n-body expansion interatomic potentials and its application for V,” Computational Materials Science. 2016. link Times cited: 20 S. Zinkle, “Overview of the U.S. Fusion Materials Sciences Program,” Fusion Science and Technology. 2004. link Times cited: 15 Abstract: Highlights of recent U.S. fusion materials research activiti… read more Abstract: Highlights of recent U.S. fusion materials research activities are summarized, including multiscale materials modeling and experimental results. Recent first principles atomistic calculations on vanadium and iron-helium have found that previous interatomic potentials incorrectly predict several important point defect properties. Molecular dynamics simulations of displacement cascades are now approaching energies equivalent to 14 MeV fusion neutrons. Considerable effort is being devoted to understanding the fundamental mechanisms of low temperature radiation hardening and embrittlement. Work is also in progress to determine the allowable temperature and dose operating regimes for candidate reduced activation structural materials (including transmutant helium effects). New compositions of reduced activation steels and vanadium alloys with potential for significantly improved properties are being investigated. Due to recent improvements in SiC/SiC ceramic composites, engineering-relevant mechanical property tests are being introduced to replace historical qualitative screening tests. Materials research in support of the ITER burning plasma physics machine is briefly described. read less R. Kurtz et al., “Recent progress on development of vanadium alloys for fusion,” Journal of Nuclear Materials. 2004. link Times cited: 135 Q. Yang and P. Olsson, “Full energy range primary radiation damage model,” Physical Review Materials. 2021. link Times cited: 9 Abstract: A full energy range primary radiation damage model is presen… read more Abstract: A full energy range primary radiation damage model is presented here. It is based on the athermal recombination corrected displacements per atom (arc-dpa) model but includes a proper treatment of the near threshold conditions for metallic materials. Both ab initio (AIMD) and classical molecular dynamics (MD) simulations are used here for various metals with body-centered cubic (bcc), face-centered cubic (fcc), and hexagonal close-packed (hcp) structures to validate the model. For bcc and hcp metals, the simulation results fit very well with the model. For fcc metals, although there are slight deviations between the model and direct simulation results, it is still a clear improvement on the arc-dpa model. The deviations are due to qualitative differences in the threshold energy surfaces of fcc metals with respect to bcc and hcp metals according to our classical MD simulations. We introduce the minimum threshold displacement energy (TDE) as a term in our damage model. We calculated minimum TDEs for various metal materials using AIMD. In general, the calculated minimum TDEs are in very good agreement with experimental results. Moreover, we noticed a discrepancy in the literature for fcc Ni and estimated the average TDE of Ni using both classical MD and AIMD. It was found that the average TDE of Ni should be \ensuremath{\sim}70 eV based on simulation and experimental data, not the commonly used literature value of 40 eV. The most significant implications of introducing this full energy range damage model will be for estimating the effect of weak particle-matter interactions, such as for \ensuremath{\gamma}- and electron-radiation-induced damage. read less K. Kowalczyk-Gajewska and M. Ma’zdziarz, “Elastic properties of nanocrystalline materials of hexagonal symmetry: The core-shell model and atomistic estimates,” International Journal of Engineering Science. 2020. link Times cited: 5 A. Kartamyshev et al., “Angular dependent interatomic potential for Ti–V system for molecular dynamics simulations,” Modelling and Simulation in Materials Science and Engineering. 2020. link Times cited: 7 Abstract: An interatomic potential for the Ti–V binary alloy focusing … read more Abstract: An interatomic potential for the Ti–V binary alloy focusing on the evolution of defects, including ones arising as a result of the irradiation process, was constructed within the Lipnitskii–Saveliev approach, which accurately takes into account three-particle interactions and the sum of all multi-particle interactions of a higher order in the framework of the centrally symmetric approximation. In the new potential, Ti–V interactions were fitted to the density functional theory data on a set of model structures with different coordination numbers, including ones with vacancies. The properties used for fitting are accurately reproduced by the present potentials for both pure elements and alloy systems. The potential was tested on the binding energies between Ti atoms and self-point defects in bcc V, elastic moduli, thermal expansion and melting point of some alloys, and diffusion. We obtained qualitative agreement for these properties with available theoretical and experimental data. Finally, we investigated the evolution of excess vacancies in the V–4 at% Ti alloy at 700 K, which are typical conditions of vanadium-based alloys for fusion applications. We found that no vacancy loop is formed in the alloy in contrast to the pure V, which agrees with the experimental observations. The potential is expected to be especially suitable for irradiation simulations of vanadium-based V–Ti alloys. read less K. Kowalczyk-Gajewska and M. Maździarz, “Effective stiffness tensor of nanocrystalline materials of cubic symmetry: The core-shell model and atomistic estimates,” International Journal of Engineering Science. 2019. link Times cited: 5 L. Lang et al., “Development of a Ni–Mo interatomic potential for irradiation simulation,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 5 Abstract: An interatomic potential for the Ni–Mo binary alloy focusing… read more Abstract: An interatomic potential for the Ni–Mo binary alloy focusing on irradiation has been constructed with the modified analysis embedded atom method. The newly developed interatomic (Ni–Ni and Mo–Mo) potentials and the Ni–Mo cross-interactions are fitted to the ab initio results and experimental data, including defect energies, formation energies of three stable phases. The properties used for fitting are accurately reproduced by the present potentials for both pure elements and alloy systems. Those properties beyond the fitting ranges are also well predicted, demonstrating its excellent transferability. The advantages and certain weaknesses of the new potential are also discussed in detail compared with other existing potentials. The potential is expected to be especially suitable for irradiation simulations of Ni–Mo alloys. read less A. Takahashi, A. Seko, and I. Tanaka, “Linearized machine-learning interatomic potentials for non-magnetic elemental metals: Limitation of pairwise descriptors and trend of predictive power.,” The Journal of chemical physics. 2017. link Times cited: 20 Abstract: Machine-learning interatomic potential (MLIP) has been of gr… read more Abstract: Machine-learning interatomic potential (MLIP) has been of growing interest as a useful method to describe the energetics of systems of interest. In the present study, we examine the accuracy of linearized pairwise MLIPs and angular-dependent MLIPs for 31 elemental metals. Using all of the optimal MLIPs for 31 elemental metals, we show the robustness of the linearized frameworks, the general trend of the predictive power of MLIPs, and the limitation of pairwise MLIPs. As a result, we obtain accurate MLIPs for all 31 elements using the same linearized framework. This indicates that the use of numerous descriptors is the most important practical feature for constructing MLIPs with high accuracy. An accurate MLIP can be constructed using only pairwise descriptors for most non-transition metals, whereas it is very important to consider angular-dependent descriptors when expressing interatomic interactions of transition metals. read less A. T. Raji, S. Scandolo, R. Mazzarello, S. Nsengiyumva, M. Härting, and D. T. Britton, “Ab initio pseudopotential study of vacancies and self-interstitials in hcp titanium,” Philosophical Magazine. 2009. link Times cited: 48 Abstract: By means of an ab initio plane-wave pseudopotential method, … read more Abstract: By means of an ab initio plane-wave pseudopotential method, monovacancy, divacancy and self-interstitials in hcp titanium are investigated. The calculated monovacancy formation energy is 1.97 eV, which is in excellent agreement with other theoretical calculations, and agrees qualitatively with published experimental results. The relaxation of the atoms around a single vacancy is observed to be small. Two divacancy configurations, the in-plane and the off-plane, have also been shown to be equally stable. With regards to the interstitials, of the eight configurations studied, two (octahedral and basal octahedral) have relatively lower formation energies and are, thus, the most likely stable configurations. We find small energy differences between them, suggesting their possible co-existence. It is also observed that the tetrahedral configuration decays to a split dumbbell configuration, whereas both the basal tetrahedral and the basal pseudocrowdion interstitials decay to the basal octahedral configuration. Using the nudged elastic band method (NEB), we determine a possible minimum energy path (MEP) for the diffusion of self-interstitial titanium atoms from an octahedral site to the nearest octahedral site. The energy barrier for this migration mechanism is shown to be about 0.20 eV. read less Y. Abe and H. Matsui, “Effects of undersized Fe atoms on the stability of interstitials near a dislocation core in V studied by molecular dynamics simulation,” Journal of Computer-Aided Materials Design. 2007. link Times cited: 2 A. Semenov and C. Woo, “Void lattice formation as a nonequilibrium phase transition,” Physical Review B. 2006. link Times cited: 26 Abstract: The evolution of a void ensemble in the presence of one-dime… read more Abstract: The evolution of a void ensemble in the presence of one-dimensionally migrating self-interstitials is considered, consistently taking into account the nucleation of voids via the stochastic accumulation of vacancies. Including the stochastic fluctuations of the fluxes of mobile defects caused by the random nature of diffusion jumps and cascade initiation, the evolution of the void ensemble is treated using the Fokker-Planck equation approach. A system instability signaling a nonequilibrium phase transition is found to occur when the mean free path of the one-dimensionally moving self-interstitials becomes comparable with the average distance between the voids at a sufficiently high void-number density. Due to the exponential dependence of the void nucleation probability on the net vacancy flux, the nucleation of voids is much more favored at the void lattice positions. Simultaneously, voids initially nucleated at positions where neighboring voids are nonaligned will also shrink away. These two processes leave the aligned voids to form a regular lattice. The shrinkage of nonaligned voids is not a usual thermodynamic effect, but is a kinetic effect caused entirely by the stochastic fluctuations in point-defect fluxes received by the voids. It is shown that the shrinkage of the nonaligned voids, and thus the formation of the void lattice, occurs only if the effective fraction of one-dimensional interstitials is small, less than about 1%. The formation of the void lattice in this way can be accomplished at a void swelling of below 1%, in agreement with experimental observation. The dominance of void nucleation at void-lattice positions practically nullifies the effect of void coalescence induced by the one-dimensional selfinterstitial transport. read less S. Dudarev, “Angular-dependent matrix potentials for fast molecular-dynamics simulations of transition metals,” Journal of Physics: Condensed Matter. 2006. link Times cited: 5 Abstract: The significance of the part played by the angular-dependent… read more Abstract: The significance of the part played by the angular-dependent components of forces associated with d–d bonding between atoms in a transition metal has long remained a subject of debate. While almost all the large-scale molecular dynamics simulations of collision cascades and radiation damage in transition metals and alloys are currently performed using spherically symmetric many-body potentials, density functional calculations exhibit a highly anisotropic pattern of charge density deformation in and around the core of interstitial atom defects. This paper describes a fast second-order matrix recursion-based algorithm for including effects of angular anisotropy of d–d bonds in a large-scale molecular dynamics simulation. read less S. Zinkle, “Fusion materials science: Overview of challenges and recent progressa),” Physics of Plasmas. 2005. link Times cited: 248 Abstract: A brief review is given of fundamental materials science con… read more Abstract: A brief review is given of fundamental materials science concepts important for development of structural materials for fusion energy systems. Particular attention is placed on displacement damage effects associated with the unique deuterium-tritium fusion environment. Recent examples of multiscale materials modeling results (closely coupled with experimental studies) are summarized. Fundamental differences in the behavior of body centered cubic versus face centered cubic crystal structures are highlighted. Finally, a brief overview is given of the high-performance reduced-activation materials being developed by fusion. read less G. Ackland, M. Mendelev, D. Srolovitz, S. Han, and A. Barashev, “Development of an interatomic potential for phosphorus impurities in α-iron,” Journal of Physics: Condensed Matter. 2004. link Times cited: 542 Abstract: We present the derivation of an interatomic potential for th… read more Abstract: We present the derivation of an interatomic potential for the iron–phosphorus system based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration. read less W. Hu, H. Deng, X. Yuan, and M. Fukumoto, “Point-defect properties in HCP rare earth metals with analytic modified embedded atom potentials,” The European Physical Journal B - Condensed Matter and Complex Systems. 2003. link Times cited: 64 V. A. Romanov, A. B. Sivak, P. A. Sivak, and V. M. Chernov, “EQUILIBRIUM AND DIFFUSION CHARACTERISTICS OF SELF-POINT DEFECTS IN VANADIUM,” Problems of Atomic Science and Technology, Ser. Thermonuclear Fusion. 2012. link Times cited: 5 Abstract: Ванадий и его жаропрочные малоактивируемые сплавы являются п… read more Abstract: Ванадий и его жаропрочные малоактивируемые сплавы являются перспективными конструкционными материалами для термоядерных и ядерных реакторов. Разработка таких сплавов сдерживается недостаточностью знаний о механизмах и характеристиках образования и эволюции собственных точечных дефектов (СТД): вакансий (Вак), собственных межузельных атомов (СМА), их кластеров. Существуют альтернативные модели, предсказывающие различные значения характеристик СТД в чистом ванадии и, как следствие, различное поведение микроструктуры под облучением. В настоящей работе для кристалла ванадия с помощью разработанного полуэмпирического потенциала межатомного взаимодействия методами компьютерного моделирования получены равновесные характеристики различных конфигураций СТД и температурные зависимости коэффициентов диффузии СТД в диапазоне 1200—2200 K для вакансии и 300—2000 K для СМА. Проведено сравнение экспериментальных данных с результатами теоретических расчётов. Предложена наиболее предпочтительная концептуальная модель кристалла ванадия, в основе которой лежат базисные свойства его СТД: энергия образования и миграции вакансии находится в пределах 2,6 ± 0,2 и 0,45 ± 0,05 эВ соответственно, наиболее вероятной стабильной конфигурацией СМА является гантель с энергией миграции 0,19 ± 0,03 эВ. read less B. Radhakrishnan and V. Gavini, “Orbital-free density functional theory study of the energetics of vacancy clustering and prismatic dislocation loop nucleation in aluminium,” Philosophical Magazine*. 2016. link Times cited: 13 Abstract: In the present work, we conduct large-scale orbital-free den… read more Abstract: In the present work, we conduct large-scale orbital-free density functional theory calculations to study the energetics of vacancy clustering in aluminium from electronic structure calculations by accurately accounting for both the electronic structure and long-ranged elastic fields. Our results show positive binding energies for a range of vacancy clusters considered. However, the binding energies for the various quad-vacancy clusters considered in this study are vastly different, and only some of these clusters are found to be stable with respect to dissociation into divacancies. This suggests that, while vacancy clustering is an energetically feasible mechanism, this happens preferentially through the formation of certain vacancy clusters. Among the vacancy clusters considered in this study, the 19 vacancy hexagonal cluster lying in plane has a very large binding energy with the relaxed atomic structure representative of a prismatic dislocation loop. This suggests that vacancy prismatic loops as small as those formed from 19 vacancies are stable, thus providing insights into the nucleation sizes of these defects in aluminium. read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_411020944797_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.	EAM_Dynamo_HanZepedaAckland_2003_V__MO_411020944797_000
DOI	10.25950/b27d65e6 https://doi.org/10.25950/b27d65e6 https://commons.datacite.org/doi.org/10.25950/b27d65e6
KIM Item Type Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Portable Model using Model Driver EAM_Dynamo__MD_120291908751_005
Driver	EAM_Dynamo__MD_120291908751_005
KIM API Version	2.0
Potential Type	eam
Programming Language(s) The programming languages used in the code and the percentage of the code written in each one. "N/A" means "not applicable" and refers to model parameterizations which only include parameter tables and have no programming language.	N/A

Verification Check Dashboard

(Click here to learn more about Verification Checks)

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
A The letter grade A was assigned because the normalized error in the computation was 5.96337e-10 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
P No memory leak detected.	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
P All threads give identical results for tested case. Model appears to be thread-safe.	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
P Unit conversion successful	vc-unit-conversion	mandatory	The model is able to correctly convert its energy and/or forces to different unit sets; 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: V

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: V

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: V

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: V

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: V

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: V

Cubic Crystal Basic Properties Table

Species: V

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 V v004	view	7997
Cohesive energy versus lattice constant curve for diamond V v004	view	9350
Cohesive energy versus lattice constant curve for fcc V v004	view	8982
Cohesive energy versus lattice constant curve for sc V v004	view	8982

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 V at zero temperature v006	view	1535
Elastic constants for diamond V at zero temperature v001	view	2623
Elastic constants for fcc V at zero temperature v006	view	5918
Elastic constants for sc V at zero temperature v006	view	1440

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 V at zero temperature v004		view	1687

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	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 crystal structure and energy for V in AFLOW crystal prototype A_cF4_225_a v002		view	56446
Equilibrium crystal structure and energy for V in AFLOW crystal prototype A_cI2_229_a v002		view	58026

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 V v007	view	2559
Equilibrium zero-temperature lattice constant for diamond V v007	view	3679
Equilibrium zero-temperature lattice constant for fcc V v007	view	2367
Equilibrium zero-temperature lattice constant for sc V v007	view	2463

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 V v005		view	11015

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 V at 293.15 K under a pressure of 0 MPa v002		view	172346

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]

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)
Broken-bond fit of high-symmetry surface energies in bcc V v004		view	12636

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 V		view	174775

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 V		view	3552484

Errors

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MemoryLeak__VC_561022993723_004	other	view

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V.eam.fs
kimprovenance.edn
kimspec.edn

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EAM_Dynamo_HanZepedaAckland_2003_V__MO_411020944797_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

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