EAM potential (LAMMPS cubic hermite tabulation) for Ni-H with enhanced binding of H atoms to Ni grain boundaries by Tehranchi and Curtin (2017) v003

Ali Tehranchi; William Curtin

doi:10.25950/9f526e73

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EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003

Interatomic potential for Hydrogen (H), Nickel (Ni).
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Title A single sentence description.	EAM potential (LAMMPS cubic hermite tabulation) for Ni-H with enhanced binding of H atoms to Ni grain boundaries by Tehranchi and Curtin (2017) v003
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.	This is an EAM-Alloy potential first developed by (Angelo et al. 1995; 1997) and modified by Song and Curtin (2010). This potential describes the interactions of Ni and H atoms. We modified this potential to get better accordance with the results of DFT simulations (Alvaro et al. 2015; Di Stefano et al. 2015) of binding H atoms to symmetric tilt grain boundaries in nickel. The binding energies are now in better agreement. References Alvaro, A and Jensen, I Thue and Kheradmand, N and L{\o}vvik, OM and Olden, V, Hydrogen embrittlement in nickel, visited by first principles modeling, cohesive zone simulation and nanomechanical testing, international journal of hydrogen energy}, 40, 16892, 2015. Angelo, James E and Moody, Neville R and Baskes, Michael I, Trapping of hydrogen to lattice defects in nickel, Modelling and Simulation in Materials Science and Engineering, 3,289,1995 Baskes, MI and Sha, Xianwei and Angelo, JE and Moody, NR, Trapping of hydrogen to lattice defects in nickel, Modelling and Simulation in Materials Science and Engineering, 5, 651, 1997 Di Stefano, Davide and Mrovec, Matous and Els{\"a}sser, Christian, First-principles investigation of hydrogen trapping and diffusion at grain boundaries in nickel, Acta Materialia 98, 306, 2015 Song, Jun and Curtin, W.A., A nanoscale mechanism of hydrogen embrittlement in metals, Acta Materiallia 59, 1557,2011.
Species The supported atomic species.	H, Ni
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None

Contributor	Ali Tehranchi
Maintainer	Ali Tehranchi
Developer	Ali Tehranchi William Curtin
Published on KIM	2018
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Tehranchi A, Curtin WA. Atomistic study of hydrogen embrittlement of grain boundaries in nickel: I. Fracture. Journal of the mechanics and physics of solids. 2017;101:150–65. doi:10.1016/j.jmps.2017.01.020 — (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] Tehranchi A, Curtin W. EAM potential (LAMMPS cubic hermite tabulation) for Ni-H with enhanced binding of H atoms to Ni grain boundaries by Tehranchi and Curtin (2017) v003. OpenKIM; 2018. doi:10.25950/9f526e73 [3] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36 [4] 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 [5] 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). 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See the Deep Citation documentation for more information. 83 Citations (63 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 . A. Tehranchi and W. A. Curtin, “Atomistic study of hydrogen embrittlement of grain boundaries in nickel: II. Decohesion,” Modelling and Simulation in Materials Science and Engineering. 2017. link Times cited: 27 Abstract: Atomistic simulations of bicrystal samples containing a grai… read more Abstract: Atomistic simulations of bicrystal samples containing a grain boundary are used to examine the effect of hydrogen atoms on the nucleation of intergranular cracks in Ni. Specifically, the theoretical strength is obtained by rigid separation of the two crystals above and below the GB and the yield strength (point of dislocation emission) is obtained by standard tension testing normal to the GB. These strengths are computed in pure Ni and Ni with H segregated to the grain boundaries under conditions typical of H embrittlement in Ni, and in artificially highly-H-saturated states. In all GBs studied here, the theoretical strength σ ˆ is not significantly reduced by the presence of the hydrogen atoms. Similarly, with the exception of the Ni Σ 27 ( 115 ) 〈 110 〉 boundary, the yield strength σ y is not significantly altered by the presence of segregated H atoms. In all cases, the theoretical strengths are ∼25 GPa and the yield strengths are ∼10 GPa, so that (i) the theoretical strength is always well above the yield strength, with or without H, and (ii) both strengths are far above the bulk plastic flow stress, σ y B of Ni and Ni alloys. Significant reductions in fracture energy (25%–45%) are only achieved for some of the artificially high-H-segregation cases and then only when all the H around the GB is allow to diffuse locally to the fracture surface, which corresponds to unlikely out-of-equilibrium segregation plus local kinetics. Complementing recent work showing that H does not change the ability of GB cracks to emit dislocations and blunt, the present work indicates that equilibrium segregation of hydrogen atoms to GBs has little effect on lowering the GB strength and energy, and so does not significantly facilitate nucleation of intergranular cracks. read less C. Nowak, X. W. Zhou, and R. B. Sills, “Validating Continuum Theory for Cottrell Atmosphere Solute Drag by Molecular Dynamics Simulations,” Journal of the Mechanics and Physics of Solids. 2023. link Times cited: 0 J. Wang, B. Shao, D. Shan, B. Guo, and Y. Zong, “Diffusion of hydrogen in the Volterra elastic fields around dislocations in α-Ti: Coupling DFT calculations and elasticity method,” International Journal of Hydrogen Energy. 2023. link Times cited: 0 H. Khalid, V. Shunmugasamy, R. W. DeMott, K. Hattar, and B. Mansoor, “Effect of grain size and precipitates on hydrogen embrittlement susceptibility of nickel alloy 718,” International Journal of Hydrogen Energy. 2023. link Times cited: 0 A. M. Román-Sedano, B. Campillo, J. Villalobos, F. Castillo, and O. Flores, “Hydrogen Diffusion in Nickel Superalloys: Electrochemical Permeation Study and Computational AI Predictive Modeling,” Materials. 2023. link Times cited: 0 Abstract: Ni-based superalloys are materials utilized in high-performa… read more Abstract: Ni-based superalloys are materials utilized in high-performance services that demand excellent corrosion resistance and mechanical properties. Its usages can include fuel storage, gas turbines, petrochemistry, and nuclear reactor components, among others. On the other hand, hydrogen (H), in contact with metallic materials, can cause a phenomenon known as hydrogen embrittlement (HE), and its study related to the superalloys is fundamental. This is related to the analysis of the solubility, diffusivity, and permeability of H and its interaction with the bulk, second-phase particles, grain boundaries, precipitates, and dislocation networks. The aim of this work was mainly to study the effect of chromium (Cr) content on H diffusivity in Ni-based superalloys; additionally, the development of predictive models using artificial intelligence. For this purpose, the permeability test was employed based on the double cell experiment proposed by Devanathan–Stachurski, obtaining the effective diffusion coefficient (Deff), steady-state flux (Jss), and the trap density (NT) for the commercial and experimentally designed and manufactured Ni-based superalloys. The material was characterized with energy-dispersed X-ray spectroscopy (EDS), atomic absorption, CHNS/O chemical analysis, X-ray diffraction (XRD), brightfield optical microscopy (OM), and scanning electron microscopy (SEM). On the other hand, predictive models were developed employing artificial neural networks (ANNs) using experimental results as a database. Furthermore, the relative importance of the main parameters related to the H diffusion was calculated. The Deff, Jss, and NT achieved showed relatively higher values considering those reported for Ni alloys and were found in the following orders of magnitude: [1 × 10−8, 1 × 10−11 m2/s], [1 × 10−5, 9 × 10−7 mol/cm2s], and [7 × 1025 traps/m3], respectively. Regarding the predictive models, linear correlation coefficients of 0.96 and 0.80 were reached, corresponding to the Deff and Jss. Due to the results obtained, it was suitable to dismiss the effect of Cr in solid solution on the H diffusion. Finally, the predictive models developed can be considered for the estimation of Deff and Jss as functions of the characterized features. read less J. Ma, L. Yuan, Z. Zhang, M. Zheng, D. Shan, and B. Guo, “Inter-granular and Intra-granular Crack Behavior in Mg Bicrystal of [$1\overline2 10$] Symmetric Tilt Grain Boundary: LEFM Prediction and Atomic Simulation,” Metallurgical and Materials Transactions A. 2023. link Times cited: 0 S. Singh and A. Parashar, “Effect of Frenkel pairs on the tensile and shock compression strength of multi-elemental alloys,” Physica Scripta. 2023. link Times cited: 0 Abstract: In this article, molecular dynamics simulations were perform… read more Abstract: In this article, molecular dynamics simulations were performed to study the effect of irradiation damage on the tensile and shock compression behaviour of multi-elemental alloys (medium and high entropy alloys). These simulations were divided into three broad stages; in the first section, a displacement cascade was generated in the simulation box using primary knock-on atoms (PKA) with kinetic energy in the range of 0.25 to 2 keV. In the second stage, the same defected crystal was subjected to tensile loading to study the deformation mechanism of multi-elemental alloys containing these irradiation-induced defects. In the last stage, tensile loading was replaced by ultrashort shock pulse loading. Irradiation damage significantly alters the tensile strength of Fe–Ni–Co–Cr–Cu and Fe–Ni–Cr alloys. The primary deformation governing mechanism is the spatial distribution of stacking faults and partial dislocations during deformation. Lattice distortion reduces the tensile strength of multi-elemental alloys compared to A-atom configurations. In shock loading, the shock resistance capability of irradiated Fe–Ni–Co–Cr–Cu was better than Fe–Ni–Cr alloy. Lattice distortion in random multi-elemental alloys helps in mitigating the shock propagation. read less Z. Zhang, Q. Huang, and H. Zhou, “High-entropy alloy nanocrystals with low-angle grain boundary for superb plastic deformability and recoverability,” International Journal of Plasticity. 2023. link Times cited: 3 K. Li et al., “A hydrogen diffusion model considering grain boundary characters based on crystal plasticity framework,” International Journal of Plasticity. 2023. link Times cited: 0 L. Stermann, G. Simon, L. Vanel, and D. Tanguy, “In situ measurement of plasticity accompanying hydrogen induced cracking in a polycrystalline AlZnMg alloy,” International Journal of Hydrogen Energy. 2023. link Times cited: 1 F. Cao, Y. Chen, H.-Y. Wang, and L. Dai, “Chemical inhomogeneity inhibits grain boundary fracture: A comparative study in CrCoNi medium entropy alloy,” Journal of Materials Science & Technology. 2023. link Times cited: 6 H. L. Mai, X. Cui, D. Scheiber, L. Romaner, and S. Ringer, “Phosphorus and transition metal co-segregation in ferritic iron grain boundaries and its effects on cohesion,” Acta Materialia. 2023. link Times cited: 2 C. Wang, Y. Wang, Y. Liu, Z. Meng, and Y. Li, “Segregation and Oxidation Behavior in Be 101̅1 Grain Boundary by First-Principles Calculations,” The Journal of Physical Chemistry C. 2023. link Times cited: 1 R. Kumar, A. Arora, and D. Mahajan, “Hydrogen-assisted intergranular fatigue crack initiation in metals: Role of grain boundaries and triple junctions,” International Journal of Hydrogen Energy. 2023. link Times cited: 2 Q. Huang, Q.-E. Zhao, H. Zhou, and W. Yang, “Misorientation-dependent transition between grain boundary migration and sliding in FCC metals,” International Journal of Plasticity. 2022. link Times cited: 8 S. Singh and A. Parashar, “Shock resistance capability of multi-principal elemental alloys as a function of lattice distortion and grain size,” Journal of Applied Physics. 2022. link Times cited: 7 Abstract: This article aims to study the shock resistance capability o… read more Abstract: This article aims to study the shock resistance capability of multi-element alloys. In this study, we utilized nonequilibrium molecular dynamics-based simulations with an embedded atom method potential to predict the deformation governing mechanism in a multi-elemental alloy system subjected to shock loading. The evolution of shock front width, longitudinal stress, shear stress, and dislocation density were investigated for different polycrystalline multi-element systems containing different mean grain sizes of 5, 10, and 18 nm, respectively. In order to quantify the effect of lattice distortion, average atom (A-atom) potential for quinary (high entropy) and ternary (medium entropy) configurations was also developed in this work. The random composition of multi-element alloys was replaced with single atom-based A-atom arrangements to study the effect of lattice distortion on shock resistance capabilities of high entropy alloy and medium entropy alloy. It was predicted from simulations that a higher value of lattice distortion component in the CoCrCuFeNi alloy leads to provide superior resistance against shock wave propagation as compared to the ternary alloy CrFeNi. In nanocrystalline configurations, dislocations, and stacking faults, only dislocations governed the deformation mechanics in monocrystalline configurations. The simulations indicate that grain size significantly affects the rates of generation of secondary/partial dislocations, hence affecting the stresses and the deformation mechanism of the structures. read less S. K. Singh and A. Parashar, “Effect of lattice distortion and grain size on the crack tip behaviour in Co-Cr-Cu-Fe-Ni under mode-I and mode-II loading,” Engineering Fracture Mechanics. 2022. link Times cited: 9 J. Li et al., “Hydrogen-Induced Dislocation Nucleation and Plastic Deformation of 〈001〉 and 〈11¯0〉 Grain Boundaries in Nickel,” Materials. 2022. link Times cited: 2 Abstract: The grain boundary (GB) plays a crucial role in dominating h… read more Abstract: The grain boundary (GB) plays a crucial role in dominating hydrogen-induced plastic deformation and intergranular failure in polycrystal metals. In the present study, molecular dynamics simulations were employed to study the effects of hydrogen segregation on dislocation plasticity of a series of symmetrical tilt grain boundaries (STGBs) with various hydrogen concentrations. Our study shows that hydrogen both enhances and reduces dislocation nucleation events from STGBs, depending on different GB structures. Specifically, for 〈001〉 STGBs, hydrogen does not affect the mode of heterogeneous dislocation nucleation (HDN), but facilitates nucleation events as a consequence of hydrogen disordering the GB structure. Conversely, hydrogen retards dislocation nucleation due to the fact that hydrogen segregation disrupts the transformation of boundary structure such as Σ9 (2 2 1¯) 〈11¯0〉 STGB. These results are helpful for deepening our understanding of GB-mediated hydrogen embrittlement (HE) mechanisms. read less M. E. Fernandez, R. Dingreville, and D. Spearot, “Statistical perspective on embrittling potency for intergranular fracture,” Physical Review Materials. 2022. link Times cited: 3 Y. C. Ding et al., “Hydrogen-enhanced grain boundary vacancy stockpiling causes transgranular to intergranular fracture transition,” Acta Materialia. 2022. link Times cited: 13 J. Li et al., “Study on the Hydrogen Embrittlement of Nanograined Materials with Different Grain Sizes by Atomistic Simulation,” Materials. 2022. link Times cited: 1 Abstract: Although hydrogen embrittlement (HE) behavior has been exten… read more Abstract: Although hydrogen embrittlement (HE) behavior has been extensively studied in bulk materials, little is known about H-related deformation and the fracture of nanograined materials. In this study, H segregation and HE mechanisms of nanograined Fe with different grain sizes are unveiled, following the employment of classical molecular dynamics simulations. The H segregation ratio increased, but the local H concentration at the grain boundaries (GBs) decreased with decreases in the grain size at a given bulk H concentration. The results demonstrate that H atoms increased the yield stress of nanograined models irrespective of the grain size. Furthermore, it is revealed that brittle fractures were inhibited, and the resistance to HE increased as the grain size decreased, due to the fact that the small-grain models had a lower local H concentration at the GBs and an enhanced GB-mediated intergranular deformation. These results are a clear indication of the utility of grain refinement to resist H-induced brittle failure. read less J. Chen et al., “Study on the effects of H on the plastic deformation behavior of grain boundaries in Nickle by MD simulation,” Materials & Design. 2022. link Times cited: 5 A. Sharma, S. S. Sharma, S. Singh, and A. Parashar, “Atomistic simulations to study the effect of helium nanobubble on the shear deformation of nickel crystal,” Journal of Nuclear Materials. 2021. link Times cited: 13 S. He, W. Ecker, O. Peil, R. Pippan, and V. Razumovskiy, “The effect of solute atoms on the bulk and grain boundary cohesion in Ni: implications for hydrogen embrittlement,” Materialia. 2021. link Times cited: 10 Y. Ding et al., “Hydrogen-induced transgranular to intergranular fracture transition in bi-crystalline nickel,” Scripta Materialia. 2021. link Times cited: 19 J. Chen, Y. Zhu, M. Huang, L. Zhao, S. Liang, and Z. Li, “Study on hydrogen-affected interaction between dislocation and grain boundary by MD simulation,” Computational Materials Science. 2021. link Times cited: 13 S. Liang, M. Huang, L. Zhao, Y. Zhu, and Z. Li, “Effect of multiple hydrogen embrittlement mechanisms on crack propagation behavior of FCC metals: Competition vs. synergy,” International Journal of Plasticity. 2021. link Times cited: 36 Y. He, X. Zhao, H. Yu, and C. Chen, “Effect of S on H-induced grain-boundary embrittlement in γ-Fe by first-principles calculations,” International Journal of Hydrogen Energy. 2021. link Times cited: 6 J. Yi, X. Zhuang, J. He, M. He, W.-hong Liu, and S. Wang, “Effect of Mo doping on the gaseous hydrogen embrittlement of a CoCrNi medium-entropy alloy,” Corrosion Science. 2021. link Times cited: 17 K. Bertsch, K. Nygren, S. Wang, H. Bei, and A. Nagao, “Hydrogen-enhanced compatibility constraint for intergranular failure in FCC FeNiCoCrMn high-entropy alloy,” Corrosion Science. 2021. link Times cited: 9 T. Ramgopal, G. Viswanathan, H. Amaya, B. Fahimi, and C. Taylor, “Crack growth behavior of 725 in seawater under cathodic polarization,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2021. link Times cited: 2 A. Drexler, S. He, R. Pippan, L. Romaner, V. Razumovskiy, and W. Ecker, “Hydrogen segregation near a crack tip in nickel,” Scripta Materialia. 2021. link Times cited: 15 J. Li, L. Pei, C. Lu, A. Godbole, and G. Michal, “Hydrogen effects on the mechanical behaviour and deformation mechanisms of inclined twin boundaries,” International Journal of Hydrogen Energy. 2021. link Times cited: 3 X.-Y. Zhou, J.-hua Zhu, H. Wu, X. Yang, S. Wang, and X. Mao, “Unveiling the role of hydrogen on the creep behaviors of nanograined α-Fe via molecular dynamics simulations,” International Journal of Hydrogen Energy. 2021. link Times cited: 11 S. Singh and A. Parashar, “Atomistic simulations to study crack tip behaviour in multi-elemental alloys,” Engineering Fracture Mechanics. 2021. link Times cited: 27 J. Li, C. Lu, L. Pei, C. Zhang, and R. Wang, “Atomistic investigation of hydrogen induced decohesion of Ni grain boundaries,” Mechanics of Materials. 2020. link Times cited: 13 T. Hajilou et al., “Hydrogen-enhanced intergranular failure of sulfur-doped nickel grain boundary: In situ electrochemical micro-cantilever bending vs. DFT,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2020. link Times cited: 20 Y. Ogawa, O. Takakuwa, S. Okazaki, Y. Funakoshi, S. Matsuoka, and H. Matsunaga, “Hydrogen-assisted fatigue crack-propagation in a Ni-based superalloy 718, revealed via crack-path crystallography and deformation microstructures,” Corrosion Science. 2020. link Times cited: 18 M. Kappeler, A. Marusczyk, and B. Ziebarth, “Simulation of nickel surfaces using ab-initio and empirical methods,” Materialia. 2020. link Times cited: 2 Y. Zheng et al., “Coupling effect of grain boundary and hydrogen segregation on dislocation nucleation in bi-crystal nickel,” International Journal of Hydrogen Energy. 2020. link Times cited: 5 T. Chen, M. Koyama, S. Hamada, and H. Noguchi, “Fundamental criterion Ktrans for failure analysis of hydrogen-assisted cracks in notched specimens of pure Ni,” Theoretical and Applied Fracture Mechanics. 2020. link Times cited: 2 S. Rezaei, J. Mianroodi, K. Khaledi, and S. Reese, “A nonlocal method for modeling interfaces: Numerical simulation of decohesion and sliding at grain boundaries,” Computer Methods in Applied Mechanics and Engineering. 2020. link Times cited: 13 J. Li, C. Lu, L. Pei, C. Zhang, and R. Wang, “Hydrogen-modified interaction between lattice dislocations and grain boundaries by atomistic modelling,” International Journal of Hydrogen Energy. 2020. link Times cited: 16 Y. Zhu, Z. Zheng, M. Huang, S. Liang, and Z. Li, “Modeling of solute hydrogen effect on various planar fault energies,” International Journal of Hydrogen Energy. 2020. link Times cited: 15 A. Tehranchi, X. Zhou, and W. Curtin, “A decohesion pathway for hydrogen embrittlement in nickel: Mechanism and quantitative prediction,” Acta Materialia. 2020. link Times cited: 44 R. Kumar and D. Mahajan, “Hydrogen distribution in metallic polycrystals with deformation,” Journal of The Mechanics and Physics of Solids. 2020. link Times cited: 15 X.-Y. Zhou, X. Yang, J.-hua Zhu, and F. Xing, “Atomistic simulation study of the grain-size effect on hydrogen embrittlement of nanograined Fe,” International Journal of Hydrogen Energy. 2020. link Times cited: 18 G. Hachet, A. Metsue, A. Oudriss, and X. Feaugas, “The influence of hydrogen on cyclic plasticity of <001> oriented nickel single crystal. Part II: Stability of edge dislocation dipoles,” International Journal of Plasticity. 2020. link Times cited: 6 S. S. Shishvan, G. Csányi, and V. Deshpande, “Hydrogen induced fast-fracture,” Journal of the Mechanics and Physics of Solids. 2020. link Times cited: 23 J. Li, C. Lu, L. Pei, C. Zhang, and K. Tieu, “Influence of solute hydrogen on the interaction of screw dislocations with vicinal twin boundaries in nickel,” Scripta Materialia. 2019. link Times cited: 11 D. Martelo, D. Sampath, A. Monici, R. Morana, and R. Akid, “Correlative analysis of digital imaging, acoustic emission, and fracture surface topography on hydrogen assisted cracking in Ni-alloy 625+,” Engineering Fracture Mechanics. 2019. link Times cited: 18 S. He, W. Ecker, R. Pippan, and V. Razumovskiy, “Hydrogen-enhanced decohesion mechanism of the special Σ5(0 1 2)[1 0 0] grain boundary in Ni with Mo and C solutes,” Computational Materials Science. 2019. link Times cited: 32 Y. Ogawa et al., “Pronounced transition of crack initiation and propagation modes in the hydrogen-related failure of a Ni-based superalloy 718 under internal and external hydrogen conditions,” Corrosion Science. 2019. link Times cited: 40 K. Bertsch, S. Wang, A. Nagao, and I. Robertson, “Hydrogen-induced compatibility constraints across grain boundaries drive intergranular failure of Ni,” Materials Science and Engineering: A. 2019. link Times cited: 35 A. Tehranchi and W. Curtin, “The role of atomistic simulations in probing hydrogen effects on plasticity and embrittlement in metals,” Engineering Fracture Mechanics. 2019. link Times cited: 43 M. B. Djukic, G. Bakić, V. S. Zeravcić, A. Sedmak, and B. Rajicic, “The synergistic action and interplay of hydrogen embrittlement mechanisms in steels and iron: Localized plasticity and decohesion,” Engineering Fracture Mechanics. 2019. link Times cited: 287 J. Li, C. Lu, L. Pei, C. Zhang, R. Wang, and K. Tieu, “Atomistic simulations of hydrogen effects on tensile deformation behaviour of [0 0 1] twist grain boundaries in nickel,” Computational Materials Science. 2019. link Times cited: 9 E. Torres, J. Pencer, and D. Radford, “Atomistic simulation study of the hydrogen diffusion in nickel,” Computational Materials Science. 2018. link Times cited: 17 Y. Li, B. Gong, X. Li, C. Deng, and D.-po Wang, “Specimen thickness effect on the property of hydrogen embrittlement in single edge notch tension testing of high strength pipeline steel,” International Journal of Hydrogen Energy. 2018. link Times cited: 27 S. Jung, Y. Kwon, C. Lee, and B.-J. Lee, “Influence of hydrogen on the grain boundary crack propagation in bcc iron: A molecular dynamics simulation,” Computational Materials Science. 2018. link Times cited: 26 Y. Zhu, Z. Li, M. Huang, and Q. Xiong, “The shock response of crystalline Ni with H-free and H-segregated 〈1 1 0〉 symmetric tilt GBs,” Computational Materials Science. 2018. link Times cited: 9 H. Khalid and B. Mansoor, “Hydrogen Embrittlement in Nickel-Base Superalloy 718,” Recent Developments in Analytical Techniques for Corrosion Research. 2022. link Times cited: 1 A. Tehranchi, “Atomistic mechanisms of hydrogen embrittlement.” 2017. link Times cited: 1 Abstract: The detrimental effects of the H on the mechanical propertie… read more Abstract: The detrimental effects of the H on the mechanical properties of the metals are known for more than a century. One of the most important degradation mechanisms is H embrittlement (HE). In this thesis, we examined a few famous proposed mechanisms in the field by performing careful atomistic simulations. Moreover, novel mechanisms which can be responsible for HE process in metals are demonstrated in this work. First, we used atomistic simulations to investigate the effects of segregated H on the behavior of cracks along various symmetric tilt grain boundaries in fcc Nickel. Mode I fracture behavior is then studied, examining the influence of H in altering the competition between dislocation emission (âductileâ behavior) and cleavage fracture (âbrittleâ behavior) for intergranular cracks. Simulations revealed that the embrittling effects of H atoms are limited. We examined the effect of H atoms on the nucleation of intergranular cracks in Ni. The theoretical strengths are $\sim$ 25 GPa and the yield strengths are $\sim$ 10 GPa, so that (i) the theoretical strength is always well above the yield strength, with or without H, and (ii) both strengths are far above the bulk plastic flow stress, $\sigma_y^B$ of Ni and Ni alloys. So H does not significantly facilitate nucleation of intergranular cracks. We performed simulations of the interactions between dislocations, H atoms, and vacancies to assess the viability of a recently-proposed mechanism for the formation of nanoscale voids in Fe-based steels in the presence of H. The effectiveness of annihilation/reduction processes is not reduced by the presence of H in the vacancy clusters because typical V-H cluster binding energies are much lower than the vacancy formation energy, except at very high H content in the cluster. Experimental observations of nanovoids on the fracture surfaces of steels must be due to as-yet undetermined processes. The possible strengthening effects of H atoms in metals at low temperature is examined via the solute strengthening (SS) theory. The results of the SS theory can explain recent experimental observations of strengthening of H-charged polycrystalline nickel at low temperature. Moreover, the possible softening/hardening effects of H atoms due to their interaction with the pre-existing with solutes are demonstrated and for the first time, a softening process in nickel alloys is shown. The effect of the H atoms in increasing the precipitate hardening in $\alpha$-Iron is also shown in this thesis. The direct molecular dynamics simulations of the bow out of an edge dislocation in H-free and H-charged samples reveals that the presence of H atoms decreases the magnitude of the bow out of the dislocation. The hardening effect of H on the interaction of dislocations and grain boundaries in nickel is also investigated in this thesis. To this end, we simulated the interaction of mixed and screw dislocations with the grain boundaries that have access to the slip planes in nickel. The presence of H atoms along the grain boundaries induces stress in the neighborhood of the grain boundary. These stress fields can repel/attract mixed dislocations while the screw dislocations are not interacting with them. The simulation of the interaction of the mixed dislocations with the H-free and H-charged GBs shows hardening due to the presence of H atoms. The simulations of the screw dislocations do not show significant hardening due to the presence of this stress fi read less K. Ito, M. Yamamura, T. Omura, J. Yamabe, and H. Matsunaga, “Effects of Cr, Mn, and Fe on the hydrogen solubility of Ni in high-pressure hydrogen environments and their electronic origins: An experimental and first-principles study,” International Journal of Hydrogen Energy. 2023. link Times cited: 0 S. Hu, Y. Yin, H. Liang, Y. Zhang, and Y. Yan, “A quantification study of hydrogen-induced cohesion reduction at the atomic scale,” Materials & Design. 2022. link Times cited: 5 M. R. Ronchi, H. Yan, and C. Tasan, “Hydrogen-Induced Martensitic Transformation and Twinning in Fe45Mn35Cr10Co10,” Metallurgical and Materials Transactions A. 2021. link Times cited: 2 S. Liang, Y. Zhu, M. Huang, L. Zhao, and Z. Li, “Key role of interaction between dislocations and hydrogen-vacancy complexes in hydrogen embrittlement of aluminum: discrete dislocation plasticity analysis,” Modelling and Simulation in Materials Science and Engineering. 2021. link Times cited: 1 Abstract: With the development of experimental techniques and characte… read more Abstract: With the development of experimental techniques and characterization methods at the microscopic scale, a high concentration of hydrogen-induced vacancies and their clusters have been detected in a large variety of metals and alloys charged with hydrogen, which is supposed to play an important role in hydrogen-induced fracture process. In hydrogen environment, vacancies and their clusters can trap a certain number of H atoms to form vacancy-H complexes or clusters. To investigate the role of hydrogen-induced vacancies and their clusters in brittle-like failure in hydrogen environment, multi-scale modelling was performed in this work, with a particular attention on the interaction between dislocations and vacancy-H complexes. Firstly, the H-enhanced vacancy formation due to H-induced reduction in vacancy formation energy in Al was modelled by first principles calculations, and a hydrogen-influenced vacancy concentration model was proposed. Then, to capture the interaction between gliding edge dislocations and vacancy-H complexes and clusters, atomistic simulations were performed, and a mesoscale model quantitatively describing the pinning effect of vacancy-H complexes and clusters on the gliding edge dislocations was obtained. Finally, these quantitative models were introduced into a newly developed XFEM-based discrete dislocation plasticity scheme. With this scheme, mode-I crack propagation was simulated, where dislocation emission from crack-tip, dislocation evolution and cohesive crack propagation were considered, with a particular attention to the key role of the hydrogen-influenced dislocation evolution in the brittle-like failure of the H-charged metals. Based on these multi-scale simulations, a pinning effect of H-enhanced vacancies and vacancy-H complexes on edge dislocations was identified, which was proposed to be responsible for the brittle-like failure of Al in hydrogen environment. This pinning effect presents a good agreement with the hydrogen-restricted dislocation mobility observed in in situ fracture experiments. read less U. K. Youhan and S. Koehler, “Energetics of hydrogen adsorption and diffusion for the main surface planes and all magnetic structures of γ-iron using density functional theory,” RSC Advances. 2021. link Times cited: 0 Abstract: In this study, we calculated the energetics of hydrogen atom… read more Abstract: In this study, we calculated the energetics of hydrogen atoms adsorbing on and diffusing into the first few layers of γ-Fe for the (100), (110) and (111) surfaces and for the non-magnetic (NM), ferromagnetic (FM), and antiferromagnetic single (AFM1) and double layer (AFMD) structures. These studies are relevant as they atomistically simulate the early stages of hydrogen embrittlement in steels. We employed density functional theory to establish adsorption sites and energies for each plane and the minimum energy pathways for diffusion through the first few layers with associated activation barriers. Adsorption energies for all cases vary between ∼3.7 and 4.4 eV, and the energy barriers to diffusion in the bulk region vary between ∼0.2 and 1.2 eV for the twelve cases, with the highest and lowest bulk diffusion barriers occurring in the NM(111) and the FM(100) case, respectively. We conclude that the texturing of steels in order to expose certain cleavage planes or magnetic structures can decrease the likelihood of hydrogen embrittlement. read less J. Li, A. Hallil, A. Metsue, A. Oudriss, J. Bouhattate, and X. Feaugas, “Antagonist effects of grain boundaries between the trapping process and the fast diffusion path in nickel bicrystals,” Scientific Reports. 2021. link Times cited: 9 F. x, L. j, M. Hallil, A. Metsue, A. Oudriss, and J. Bouhattate, “Some Advances on Antagonist Effects of Grain Boundaries between the Trapping Process and the Fast Diffusion Path Investigated on Nickel Bicrystals.” 2021. link Times cited: 1 Abstract: Hydrogen-grain-boundaries interactions and their role in i… read more Abstract: Hydrogen-grain-boundaries interactions and their role in intergranular fracture are well accepted as one of the key features in understanding hydrogen embrittlement in a large variety of common engineer situations. These interactions implicate some fundamental processes classified as segregation, trapping and diffusion of the solute which can be studied as a function of grain boundary configuration. In the present study, we carried out an extensive analysis of four grain-boundaries based on the complementary of atomistic calculations and experimental data. We demonstrate that elastic deformation has an important contribution on the segregation energy which cannot be simply reduced to a volume change and need to consider the deviatoric part of strain. Additionally, some significant configurations of the segregation energy depend on the long-range elastic distortion and allows to rationalize the elastic contribution in three terms. By investigating the different energy barriers involved to reach all the segregation sites, the antagonist impact of grain boundaries on hydrogen diffusion and trapping process was elucidated. The segregation energy and migration energy are two fundamental parameters in order to classify the grain-boundaries as a trapping location or short circuit for diffusion. read less C. Taylor and H. Ke, “Investigations of the intrinsic corrosion and hydrogen susceptibility of metals and alloys using density functional theory,” Corrosion Reviews. 2021. link Times cited: 8 Abstract: Mechanisms for materials degradation are usually inferred fr… read more Abstract: Mechanisms for materials degradation are usually inferred from electrochemical measurements and characterization performed before, during, and after exposure testing and/or failure analysis of service materials. Predicting corrosion and other materials degradation modes, such as hydrogen-assisted cracking, from first-principles has generally been limited to thermodynamic predictions from Pourbaix or Ellingham diagrams and the Galvanic series. Using electronic structure calculations, modern first-principles methods can predict ab initio the key rate-controlling processes for corrosion and hydrogen susceptibility as a function of pH, potential, and solution chemistry, and materials composition and microstructure. Herein we review density functional theory (DFT) approaches for studying the electrochemical reactions occurring on fresh metal and alloy surfaces related to environmentally assisted cracking and localized corrosion/pitting. Predicted changes in surface chemistry as a function of the environment were correlated against experimental crack growth rate data obtained for alloys 718, 725, and pipeline steel under electrochemical control. We also review the application of the method to study the effects of alloying on the chloride susceptibility of stainless steels and Ni–Cr-based corrosion-resistant alloys. Perspectives for improving the model are given, and extending it to future fields of application in corrosion science and engineering. read less X. Shen, D. Connétable, E. Andrieu, and D. Tanguy, “Segregation of hydrogen and vacancies at the Σ5(210)[001] symmetric tilt grain boundary in Ni and influence on cohesion,” Modelling and Simulation in Materials Science and Engineering. 2021. link Times cited: 4 Abstract: The segregation of hydrogen and vacancies at the Σ5(210)[001… read more Abstract: The segregation of hydrogen and vacancies at the Σ5(210)[001] symmetric tilt grain boundary (GB) was studied by atomic scale simulations in Ni. First, the hydrogen segregation energies and hydrogen–hydrogen pair interaction energies were calculated on every interstitial site of the GB. The vacancy–hydrogen clusters’ formation energies were also determined on the most favorable site. All these calculations were done using the density functional theory. Second, based on these elementary energies, a free energy functional was built to determine the concentration of segregated hydrogen and of vacancy-hydrogen clusters, as a function of the bulk hydrogen concentration and the temperature. It was found that two configurations exits in typical conditions where embrittlement is observed experimentally: H segregation only, with up to 3 hydrogen atom per structural unit or 50% occupancy by VH5 clusters (1 cluster every two structural unit). The cohesive stress and ideal work of fracture were evaluated by fracturing the GB with different degrees of hydrogen and vacancy segregation. H segregation alone (no vacancy) decreased the work of fracture by 25%. A significantly larger decrease of cohesion was obtained when considering vacancy-hydrogen clusters. A maximum drop of the cohesive stress, of a magnitude of 40%, was obtained when every structural unit was hosting a VH4 cluster. Finally, these data were transformed into cohesive stress models. They were used to evaluate the degree of localization of the shear displacement at the crack tip. The conclusion is that, even if cohesion is very significantly decreased, shear localization is still effective, meaning that dislocation emission should occur at the expense of crack propagation. The comparison with other grain boundaries in the literature shows that the GB studied is almost an ideal sink and therefore is very favorable for the formation of equilibrium VH n . It represents more an upper bound of the effect. Therefore, extra ingredients should be considered to explain the embrittlement observed experimentally. read less M. Koyama et al., “Origin of micrometer-scale dislocation motion during hydrogen desorption,” Science Advances. 2020. link Times cited: 27 Abstract: Hydrogen segregation at grain boundaries induces micrometer-… read more Abstract: Hydrogen segregation at grain boundaries induces micrometer-scale dislocation motion. Hydrogen, while being a potential energy solution, creates arguably the most important embrittlement problem in high-strength metals. However, the underlying hydrogen-defect interactions leading to embrittlement are challenging to unravel. Here, we investigate an intriguing hydrogen effect to shed more light on these interactions. By designing an in situ electron channeling contrast imaging experiment of samples under no external stresses, we show that dislocations (atomic-scale line defects) can move distances reaching 1.5 μm during hydrogen desorption. Combining molecular dynamics and grand canonical Monte Carlo simulations, we reveal that grain boundary hydrogen segregation can cause the required long-range resolved shear stresses, as well as short-range atomic stress fluctuations. Thus, such segregation effects should be considered widely in hydrogen research. read less K. Zhao, J. He, and Z. Zhang, “Effect of grain boundary on the crack-tip plasticity under hydrogen environment: An atomistic study,” Journal of Applied Physics. 2020. link Times cited: 2 Abstract: It has been found that the plasticity is significantly affec… read more Abstract: It has been found that the plasticity is significantly affected by the hydrogen interstitials in metallic materials. However, the underlying physics responsible for the dislocation/hydrogen interactions is still poorly understood. Using molecular dynamics simulations, we study the emission of dislocations from a crack tip in fcc Ni single-crystal and bicrystal samples under a hydrogen environment. The results show that the critical mode-I stress intensity factor (SIF) is reduced due to the presence of hydrogen, but the existence of Σ5 grain boundaries (GBs, with an inclination angle ranging from 0 to π/4) almost does not alter the critical mode-I SIF for dislocation emission, compared with the single-crystal cases. These findings suggest that further large-scale investigations should be conducted to study the influence of various microstructural factors, such as the distance from the crack tip to GB and density of GB as well as the existence of other defects, e.g., voids and inclusions.It has been found that the plasticity is significantly affected by the hydrogen interstitials in metallic materials. However, the underlying physics responsible for the dislocation/hydrogen interactions is still poorly understood. Using molecular dynamics simulations, we study the emission of dislocations from a crack tip in fcc Ni single-crystal and bicrystal samples under a hydrogen environment. The results show that the critical mode-I stress intensity factor (SIF) is reduced due to the presence of hydrogen, but the existence of Σ5 grain boundaries (GBs, with an inclination angle ranging from 0 to π/4) almost does not alter the critical mode-I SIF for dislocation emission, compared with the single-crystal cases. These findings suggest that further large-scale investigations should be conducted to study the influence of various microstructural factors, such as the distance from the crack tip to GB and density of GB as well as the existence of other defects, e.g., voids and inclusions. read less X.-L. Lu, D. Wang, D. Wan, Z. Zhang, N. Kheradmand, and A. Barnoush, “Effect of electrochemical charging on the hydrogen embrittlement susceptibility of alloy 718,” Acta Materialia. 2019. link Times cited: 49 Y. Wang, D. Connétable, and D. Tanguy, “Effect of sub-surface hydrogen on intrinsic crack tip plasticity in aluminium,” Philosophical Magazine. 2019. link Times cited: 1 Abstract: ABSTRACT The effects of sub-surface hydrogen and mixed mode … read more Abstract: ABSTRACT The effects of sub-surface hydrogen and mixed mode loading on dislocation emission in aluminium are studied using a combination of techniques including crack simulations with an empirical interatomic potential, generalised stacking fault energy (GSF) calculations, with empirical interactions and Density Functional Theory, and the model by Rice which links the critical stress intensity factor to the unstable stacking energy. The crack orientation is and the loading is composed of a moderate traction along and a shear along , such that Shockley partials are emitted along the crack plane. The role of the relaxations around the H atoms and of the concentration of H in the glide plane, in the GSF calculation, is revealed by comparing Rice's model to the results of brute force simulations. The enhanced GSF is then calculated ab initio. The conclusion is a large decrease of the critical load to emit a dislocation, due to the displacement transverse to the glide direction. The effect of sub-surface hydrogen is negligible with respect to the mechanical one. read less Y. Zhao, Y. Xu, X. Liu, J. Zhu, and S. Luo, “Grain size effects on dynamic fracture instability in polycrystalline graphene under tear loading,” Journal of Materials Research. 2019. link Times cited: 3 Abstract: The stability of dynamic fracture is a fundamental and chall… read more Abstract: The stability of dynamic fracture is a fundamental and challenging problem in the field of materials science. The grain size effect on dynamic fracture instability in polycrystalline graphene under tear loading is explored via theoretical analysis and molecular dynamics simulations. The fracture stability phase diagram in terms of grain size and crack propagation velocity is obtained, and three regions of crack propagation are identified: stable, metastable, and unstable. For grain size above 2 nm, there exists a critical velocity beyond which fracture instability occurs, and this critical velocity depends linearly on grain size. Decreasing grain size leads to reduced characteristic time for correction of crack path deflection, which plays a dominant role in dynamic fracture instabilities. However, when grain size is below 2 nm, there does not exist a critical velocity for steady propagation of cracks due to discontinuous effects. Our results also provide a valuable insight into dynamic fracture of polycrystalline graphene as well as other 2D and quasi-2D materials. read less P. Andric and W. Curtin, “Atomistic modeling of fracture,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 32 Abstract: Atomistic modeling of fracture is intended to illuminate the… read more Abstract: Atomistic modeling of fracture is intended to illuminate the complex response of atoms in the very high stressed region just ahead of a sharp crack. Accurate modeling of the atomic scale fracture is crucial for describing the intrinsic nature of a material (intrinsic ductility/brittleness), chemical effects in the crack-tip vicinity, the crack interaction with different defects in solids such as grain boundaries, solutes, precipitates, dislocations, voids, etc. Here, different methods for atomistic modeling of fracture are compared in their ability to obtain quantitatively useful results that are in agreement with the basic principles of linear elastic fracture mechanics (LEFM). We demonstrate that the complicated atomic crack-tip behavior is precisely described in simulations of semi-infinite cracks, where the loading is uniquely controlled by the applied stress intensity factor K. Such ‘K-test’ simulations are shown to be equally applicable in crystalline and amorphous materials, and to be suitable for quantitative evaluation of various critical stress intensity factors, the overall material fracture toughness, and quantitative comparison with theories. We further demonstrate that the simulation of a nanoscale center-crack tension (CCT) specimen often leads to the results that do not satisfy the conditions for application of LEFM. The simulated intrinsic fracture toughness, one of the basic material properties, using CCT test geometry is shown to be dependent on the crack size and far-field loading. In general, this study resolves quantitative differences between several methods for atomistic modeling of fracture and recommends that application of simulations based on nanoscale finite size cracks not be pursued. read less U. K. Chohan, S. Koehler, and E. Jimenez-Melero, “Diffusion of hydrogen into and through γ-iron by density functional theory,” Surface Science. 2018. link Times cited: 10 P. Andric, “The mechanics of crack-tip dislocation emission and twinning.” 2019. link Times cited: 1 Abstract: Dislocation emission from a crack tip is a necessary mechani… read more Abstract: Dislocation emission from a crack tip is a necessary mechanism for crack tip blunting and toughening. A material is intrinsically ductile under Mode I loading when the critical stress intensity KIe for dislocation emission is lower than the critical stress intensity KIc for cleavage. In intrinsically ductile fcc metals, a first partial dislocation is emitted, followed either by a trailing partial dislocation (“ductile” behavior) or a twinning partial dislocation (“quasi-brittle”). K Ie for the first partial dislocation emission is usually evaluated using the approximate Rice theory, which predicts a dependence on the elastic constants and the unstable stacking fault energy γusf . Here, atomistic simulations across a wide range of fcc metals show that K Ie is systematically larger (10–30%) than predicted. However, the critical crack-tip shear displacement is up to 40% smaller than predicted. The discrepancy arises because Mode I emission is accompanied by the formation of a surface step that is not considered in the Rice theory. A new theory for Mode I emission is presented based on the ideas that (i) the stress resisting step formation at the crack tip creates “lattice trapping” against dislocation emission such that (ii) emission is due to a mechanical instability at the crack tip. The new theory naturally includes the energy to form the step, and reduces to the Rice theory (no trapping) when the step energy is small. The new theory predicts a higher K Ie at a smaller critical shear displacement, rationalizing deviations of simulations from the Rice theory. The twinning tendency is estimated using the Tadmor and Hai extension of the Rice theory. Atomistic simulations reveal that the predictions of the critical stress intensity factor K Ie for crack tip twinning are also systematically lower (20–35%) than observed. Energy change during nucleation reveal that twining partial emission is not accompanied by creation of a surface step while emission of the trailing partial creates a step. The absence of the step during twinning motivates a model for twinning nucleation that accounts for the fact that nucleation does not occur directly at the crack tip. New predictions are in excellent agreement with all simulations that show twinning. A second mode of twinning is found wherein the crack first advances by cleavage and then emits the twinning partial at the new crack tip. The stacking fault stress dependence is analyzed through (i) the generalized stacking fault potential energy (GSFE) and (ii) the generalized stacking fault enthalpy (GSFH). At an imposed shear displacement, there is also an associated inelastic normal displacement ∆n around the fault. Atomistic simulations with interatomic potentials and/or first principle calculations reveal that read less C. Hüter et al., “Multiscale Modelling of Hydrogen Transport and Segregation in Polycrystalline Steels,” Metals. 2018. link Times cited: 18 Abstract: A key issue in understanding and effectively managing hydrog… read more Abstract: A key issue in understanding and effectively managing hydrogen embrittlement in complex alloys is identifying and exploiting the critical role of the various defects involved. A chemo-mechanical model for hydrogen diffusion is developed taking into account stress gradients in the material, as well as microstructural trapping sites such as grain boundaries and dislocations. In particular, the energetic parameters used in this coupled approach are determined from ab initio calculations. Complementary experimental investigations that are presented show that a numerical approach capable of massive scale-bridging up to the macroscale is required. Due to the wide range of length scales accounted for, we apply homogenisation schemes for the hydrogen concentration to reach simulation dimensions comparable to metallurgical process scales. Via a representative volume element approach, an ab initio based scale bridging description of dislocation-induced hydrogen aggregation is easily accessible. When we extend the representative volume approach to also include an analytical approximation for the ab initio based description of grain boundaries, we find conceptual limitations that hinder a quantitative comparison to experimental data in the current stage. Based on this understanding, the development of improved strategies for further efficient scale bridging approaches is foreseen. read less E. Kashkarov, A. Obrosov, A. Sutygina, E. Uludintceva, A. Mitrofanov, and S. Weiss, “Hydrogen Permeation, and Mechanical and Tribological Behavior, of CrNx Coatings Deposited at Various Bias Voltages on IN718 by Direct Current Reactive Sputtering,” THE Coatings. 2018. link Times cited: 6 Abstract: In the current work, the microstructure, hydrogen permeabili… read more Abstract: In the current work, the microstructure, hydrogen permeability, and properties of chromium nitride (CrNx) thin films deposited on the Inconel 718 superalloy using direct current reactive sputtering are investigated. The influence of the substrate bias voltage on the crystal structure, mechanical, and tribological properties before and after hydrogen exposure was studied. It was found that increasing the substrate bias voltage leads to densification of the coating. X-ray diffraction (XRD) results reveal a change from mixed fcc-CrN + hcp-Cr2N to the approximately stoichiometric hcp-Cr2N phase with increasing substrate bias confirmed by wavelength-dispersive X-ray spectroscopy (WDS). The texture coefficients of (113), (110), and (111) planes vary significantly with increasing substrate bias voltage. The hydrogen permeability was measured by gas-phase hydrogenation. The CrN coating deposited at 60 V with mixed c-CrN and (113) textured hcp-Cr2N phases exhibits the lowest hydrogen absorption at 873 K. It is suggested that the crystal orientation is only one parameter influencing the permeation resistance of the CrNx coating together with the film structure, the presence of mixing phases, and the packing density of the structure. After hydrogenation, the hardness increased for all coatings, which could be related to the formation of a Cr2O3 oxide film on the surface, as well as the defect formation after hydrogen loading. Tribological tests reveal that hydrogenation leads to a decrease of the friction coefficient by up to 40%. The lowest value of 0.25 ± 0.02 was reached for the CrNx coating deposited at 60 V after hydrogenation. read less S. Huang, D. Chen, J. Song, D. McDowell, and T. Zhu, “Hydrogen embrittlement of grain boundaries in nickel: an atomistic study,” npj Computational Materials. 2017. link Times cited: 48
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_535504325462_003
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_TehranchiCurtin_2010_NiH__MO_535504325462_003
DOI	10.25950/9f526e73 https://doi.org/10.25950/9f526e73 https://commons.datacite.org/doi.org/10.25950/9f526e73
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

Previous Version	EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_002

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 7.70030e-09 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
P The model is C^1 continuous. This means that the model has continuous energy and continuous 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: Ni

Species: H

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: Ni

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: Ni

Species: H

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: Ni

Species: H

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: H

Species: Ni

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.

Species: Ni

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.

Species: Ni

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: H

Species: Ni

Cubic Crystal Basic Properties Table

Species: H

Species: Ni

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 Ni v004	view	2984
Cohesive energy versus lattice constant curve for diamond Ni v004	view	3764
Cohesive energy versus lattice constant curve for fcc Ni v004	view	2864
Cohesive energy versus lattice constant curve for sc Ni v004	view	3232

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 H at zero temperature v006	view	2399
Elastic constants for bcc Ni at zero temperature v006	view	1983
Elastic constants for diamond H at zero temperature v001	view	6750
Elastic constants for fcc H at zero temperature v006	view	4510
Elastic constants for fcc Ni at zero temperature v006	view	4255
Elastic constants for sc H at zero temperature v006	view	2335
Elastic constants for sc Ni at zero temperature v006	view	1823

ElasticConstantsHexagonal__TD_612503193866_003

Elastic constants for hexagonal crystals at zero temperature v003

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/2e4b93d9

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 H at zero temperature		view	3482

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 Ni at zero temperature v004		view	1624

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 Ni in AFLOW crystal prototype A_cF4_225_a v002	view	52193
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_cI2_229_a v002	view	84295
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v002	view	82749
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP2_194_c v002	view	228579
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_hP2_194_c v002	view	77302
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP4_194_f v002	view	127290
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_tP1_123_a v002	view	71117
Equilibrium crystal structure and energy for HNi in AFLOW crystal prototype AB_cF8_225_a_b v002	view	63069

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002

Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v002

Creators: Brandon Runnels
Contributor: brunnels
Publication Year: 2019
DOI: https://doi.org/10.25950/4723cee7

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

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)
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v000		view	19196298

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 fcc Ni v001	view	9991132
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v001	view	19761827
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v001	view	19519831

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 H v007	view	2015
Equilibrium zero-temperature lattice constant for bcc Ni v007	view	2399
Equilibrium zero-temperature lattice constant for diamond H v007	view	3455
Equilibrium zero-temperature lattice constant for diamond Ni v007	view	2719
Equilibrium zero-temperature lattice constant for fcc H v007	view	3423
Equilibrium zero-temperature lattice constant for fcc Ni v007	view	2239
Equilibrium zero-temperature lattice constant for sc H v007	view	2111
Equilibrium zero-temperature lattice constant for sc Ni v007	view	2335

LatticeConstantHexagonalEnergy__TD_942334626465_004

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/25bcc28b

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 H		view	32988

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 Ni v005		view	19293

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 fcc Ni at 293.15 K under a pressure of 0 MPa v002		view	925631

PhononDispersionCurve__TD_530195868545_004

Phonon dispersion relations for an fcc lattice v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/64f4999b

Calculates the phonon dispersion relations for fcc lattices and records the results as curves.

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)
Phonon dispersion relations for fcc Ni v004		view	49647

StackingFaultFccCrystal__TD_228501831190_002

Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v002

Creators:
Contributor: SubrahmanyamPattamatta
Publication Year: 2019
DOI: https://doi.org/10.25950/b4cfaf9a

Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC lattice at zero temperature and pressure.

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)
Stacking and twinning fault energies for fcc Ni v002		view	5311550

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 fcc Ni v004		view	29846

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 fcc Ni		view	340200

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 fcc Ni		view	1813052

Errors

ElasticConstantsCubic__TD_011862047401_006

Test	Error Categories	Link to Error page
Elastic constants for diamond Ni at zero temperature v001	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for HNi in AFLOW crystal prototype AB2_mC6_8_a_2a v002	other	view

LatticeConstantCubicEnergy__TD_475411767977_006

Test	Error Categories	Link to Error page
Equilibrium zero-temperature lattice constant for diamond Ni	other	view

LatticeConstantHexagonalEnergy__TD_942334626465_005

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

No Driver

Verification Check	Error Categories	Link to Error page
MemoryLeak__VC_561022993723_004	other	view

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CMakeLists.txt
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kimprovenance.edn
kimspec.edn
ni_h_rcut4.90.eamc10H1385c91.092c6052rcH270.alloy

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This Model requires a Model Driver. Archives for the Model Driver EAM_Dynamo__MD_120291908751_005 appear below.

EAM_Dynamo__MD_120291908751_005.txz	Tar+XZ	Linux and OS X archive
EAM_Dynamo__MD_120291908751_005.zip	Zip	Windows archive

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EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

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