Title
A single sentence description.
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Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Ti for the hcp-fcc transition developed by Ackland (1992) v005 |
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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.
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It is shown that any force model using short-range pair-functional interactions can only have three independent h.c.p. elastic constants. Empirical data show that these elastic properties are nearly realized in a number of materials. A new parametrization of a Finnis-Sinclair-type many-body potential for titanium is presented using these relations. Particular care is taken to describe the anisotropy of the shear constants and the deviation of the c/a lattice parameter ratio from ideal, while maintaining smooth monotonic functions. Energies, stresses and reconstruction modes of various low-index surfaces are calculated and general rules for surface stability are proposed. Various stacking faults on the basal and pyramidal plane are investigated. This potential is widely used for radiation damage and gives a nice hcp-bcc martensitic transition. Available with early cross potentials for complete Ti3Al TiAl and TiAl3 system. |
Species
The supported atomic species.
| Ti |
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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Stacking fault energy in hcp is too low. Basal dislocations can be formed, and well as prismatic. |
Content Origin | NIST IPRP(http://www.ctcms.nist.gov/potentials/Ti.html) |
Content Other Locations | http://homepages.ed.ac.uk/graeme/moldy/moldy.html |
Contributor |
Graeme J. Ackland |
Maintainer |
Graeme J. Ackland |
Developer | Graeme J. Ackland |
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. ![]() 142 Citations (70 used)
Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the .
USED (high confidence) 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 USED (high confidence) W. Tang et al., “Mechanical properties and enhancement mechanisms of titanium-graphene nanocomposites,” Acta Mechanica Sinica. 2020. link Times cited: 8 USED (high confidence) W. Tang et al., “Mechanical properties and enhancement mechanisms of titanium-graphene nanocomposites,” Acta Mechanica Sinica. 2020. link Times cited: 0 USED (high confidence) H. Wang et al., “Dynamic recrystallization initiated by direct grain reorientation at high-angle grain boundary in α-titanium,” Journal of Materials Research. 2019. link Times cited: 3 Abstract: Employing atomic-scale simulations, the response of a high-a… read more USED (high confidence) A. Ready, P. Haynes, D. Rugg, and A. Sutton, “Stacking faults and the -surface on first-order pyramidal planes in -titanium,” Philosophical Magazine. 2017. link Times cited: 6 Abstract: Using first principles methods, we calculated the entire -su… read more USED (high confidence) J.-Q. Ren, Q. Sun, L. Xiao, X. Ding, and J. Sun, “Phase transformation behavior in titanium single-crystal nanopillars under [0 0 0 1] orientation tension: A molecular dynamics simulation,” Computational Materials Science. 2014. link Times cited: 66 USED (high confidence) A. Poty et al., “Classification of the critical resolved shear stress in the hexagonal-close-packed materials by atomic simulation: Application to α-zirconium and α-titanium,” Journal of Applied Physics. 2011. link Times cited: 71 Abstract: We have studied the hierarchy of the activation of dislocati… read more USED (high confidence) A. Girshick, D. Pettifor, and V. Vítek, “Atomistic simulation of titanium. II. Structure of 1/3 screw dislocations and slip systems in titanium,” Philosophical Magazine. 1998. link Times cited: 66 Abstract: The bond-order potential for hcp Ti, constructed in part I, … read more USED (high confidence) C. Grégoire, “Dynamic behaviour of nano-sized voids in hexagonal close-packed materials.” 2018. link Times cited: 0 Abstract: The dynamic behaviour and failure mechanisms of nano-sized v… read more USED (high confidence) L. Li and M. Han, “Shear behaviors of single crystal hcp Ti at different temperatures from molecular dynamics simulations,” Physica Scripta. 2014. link Times cited: 3 Abstract: Shear behaviors of single crystal hcp titanium in a close-pa… read more USED (low confidence) J. Singh and R. Kumar, “Mechanical and fracture behaviour of pristine and defective single/bi-crystal graphene/Ti nanocomposites using molecular dynamics simulations,” Computational Materials Science. 2024. link Times cited: 0 USED (low confidence) T.-M. Lin, S.-xia Liu, P. Qu, and X. Zhao, “Investigation on plastic deformation mechanism of gradient nano-polycrystalline pure titanium by atomic simulation,” Vacuum. 2023. link Times cited: 0 USED (low confidence) Z. Li, W. Zhao, H. Zhang, G. Xiao, and K. Yu, “Microstructure and corrosion resistance of fusion zone in Ti-6Al-4V alloy welded using pulsed- and continuous-wave lasers,” Corrosion Science. 2023. link Times cited: 1 USED (low confidence) Z. Li et al., “Impact of microstructure evolution on the corrosion behaviour of the Ti-6Al-4V alloy welded joint using high-frequency pulse wave laser,” Journal of Materials Research and Technology. 2023. link Times cited: 5 USED (low confidence) X. Gao, N. Li, Z. Song, K. Wu, Y. Cheng, and B.-yang Xiao, “Atomic structure evolution and linear regression fitting models for pre-breakdown electric field strength of FCC, BCC and HCP metal nano-emitters under high electric field from PIC-ED–MD simulations,” Journal of Physics D: Applied Physics. 2023. link Times cited: 1 Abstract: Multi-scale and multi-physics simulations are carried out fo… read more USED (low confidence) K. A. Nair and S. Ghosh, “Crack tip enhanced phase-field model for crack evolution in crystalline Ti6Al from concurrent crystal plasticity FE-molecular dynamics simulations,” European Journal of Mechanics - A/Solids. 2023. link Times cited: 1 USED (low confidence) Z. Kou et al., “Stress-induced phase transformation and phase boundary sliding in Ti: An atomically resolved in-situ analysis,” Journal of Materials Science & Technology. 2023. link Times cited: 1 USED (low confidence) O. Bachurina, R. Murzaev, A. A. Kudreyko, S. Dmitriev, and D. Bachurin, “Atomistic study of two-dimensional discrete breathers in hcp titanium,” The European Physical Journal B. 2022. link Times cited: 2 USED (low confidence) L. Chang, X. Liu, J. Zhao, and C.-yu Zhou, “Effect of interatomic potential on modelling fracture behavior in hcp titanium: A molecular dynamics study,” Journal of Materials Research and Technology. 2022. link Times cited: 3 USED (low confidence) N. Miyazawa, T. Hirayama, and S. Onaka, “Molecular dynamics study of interactions between prismatic slip and oxygen-segregated twin boundaries in α-Ti,” Materialia. 2022. link Times cited: 1 USED (low confidence) L. Chang, Z. Tao, S. Yang, X. Liu, and C.-yu Zhou, “Anisotropic deformation behavior of 112-0, 101-0 and 0001-textured nanocrystalline titanium,” Results in Physics. 2022. link Times cited: 0 USED (low confidence) R. Qiu et al., “Finnis–Sinclair-type potential for atomistic simulation of defects behaviour in V-Ti-Ta ternary system,” Journal of Nuclear Materials. 2021. link Times cited: 7 USED (low confidence) A. Kedharnath, R. Kapoor, and A. Sarkar, “Classical molecular dynamics simulations of the deformation of metals under uniaxial monotonic loading: A review,” Computers & Structures. 2021. link Times cited: 16 USED (low confidence) H. Wang, Y. Sun, B. Qiao, and X. Chen, “Crack propagation mechanism of titanium nano-bicrystal: a molecular dynamics study,” The European Physical Journal B. 2021. link Times cited: 1 USED (low confidence) S. Kiselev and V. Kiselev, “Numerical Simulation of Fracture of Titanium and Aluminum Nanocrystals by the Molecular Dynamics Method,” Combustion, Explosion, and Shock Waves. 2021. link Times cited: 1 Abstract: Results of numerical simulations of fracture of titanium and… read more USED (low confidence) S. Kiselev and V. Kiselev, “Numerical Simulation of Fracture of Titanium and Aluminum Nanocrystals by the Molecular Dynamics Method,” Combustion, Explosion, and Shock Waves. 2021. link Times cited: 0 USED (low confidence) L. Chang, T. Kitamura, C.-yu Zhou, and X.-hua He, “Comparison of anisotropic crack tip behavior in hcp titanium by two-dimensional and three-dimensional atomistic simulations,” Theoretical and Applied Fracture Mechanics. 2021. link Times cited: 3 USED (low confidence) J. Li, L. Dong, X. Zang, X.-ming Zhang, W. Zhao, and F. Wang, “Study on micro-crack propagation behavior of single-crystal α-Ti under shear stress based on molecular dynamics,” Materials today communications. 2020. link Times cited: 8 USED (low confidence) L. Chang, T. Kitamura, and C.-yu Zhou, “Atomic simulation of the orientation effects on crack tip behavior in titanium single crystal,” Theoretical and Applied Fracture Mechanics. 2020. link Times cited: 8 USED (low confidence) J. Jiang, X. Zhang, F. Ma, S. Dong, W. Yang, and M. Wu, “Molecular dynamics simulation of the crystal structure evolution of titanium under different Tdamp values and heating/cooling rates,” Chemical Physics Letters. 2020. link Times cited: 2 USED (low confidence) J. Li et al., “Molecular dynamics simulation of nanocrack propagation mechanism of polycrystalline titanium under tension deformation in nanoscale,” Materials Today Communications. 2020. link Times cited: 7 USED (low confidence) S. Rawat and S. Chaturvedi, “Strain-rate effect on plasticity and ω-phase transformation in single crystal titanium: A molecular dynamics study,” Mechanics of Materials. 2020. link Times cited: 5 USED (low confidence) A. B. Patel and H. Sheng, “Structure and atomic transport of liquid titanium from a pair potential model,” Physical Review B. 2020. link Times cited: 1 USED (low confidence) Q. Zu, Y.-F. Guo, and X. Yao, “Surface and orientation effects on stress-induced hcp-fcc phase transformation in Ti nanopillars,” Applied Surface Science. 2020. link Times cited: 9 USED (low confidence) J. Li, X. Lin, P. Guo, M. Song, and W. Huang, “Electrochemical behaviour of laser solid formed Ti–6Al–4V alloy in a highly concentrated NaCl solution,” Corrosion Science. 2018. link Times cited: 51 USED (low confidence) J.-Q. Ren, Q. Sun, L. Xiao, and J. Sun, “Atomistic simulation of tension-compression asymmetry and its mechanism in titanium single-crystal nanopillars oriented along the [1 1 2¯ 0] direction,” Computational Materials Science. 2018. link Times cited: 2 USED (low confidence) L. Chang, C.-yu Zhou, X. Pan, and X.-hua He, “Size-dependent deformation mechanism transition in titanium nanowires under high strain rate tension,” Materials & Design. 2017. link Times cited: 18 USED (low confidence) F. Meyer et al., “Energy dependence of He-ion-induced tungsten nanofuzz formation at non-normal incidence angles,” Nuclear materials and energy. 2017. link Times cited: 14 USED (low confidence) Z. Zheng, D. Balint, and F. Dunne, “Investigation of slip transfer across HCP grain boundaries with application to cold dwell facet fatigue,” Acta Materialia. 2017. link Times cited: 65 USED (low confidence) L. Chang, C.-yu Zhou, H.-xi Liu, J. Li, and X.-hua He, “Orientation and strain rate dependent tensile behavior of single crystal titanium nanowires by molecular dynamics simulations,” Journal of Materials Science & Technology. 2017. link Times cited: 34 USED (low confidence) L. Chang, C.-yu Zhou, L. Wen, J. Li, and X.-hua He, “Molecular dynamics study of strain rate effects on tensile behavior of single crystal titanium nanowire,” Computational Materials Science. 2017. link Times cited: 52 USED (low confidence) K. Mackenchery and A. Dongare, “Shock Hugoniot behavior of single crystal titanium using atomistic simulations.” 2017. link Times cited: 4 Abstract: Atomistic shock simulations are performed for single crystal… read more USED (low confidence) I. A. Alhafez and H. Urbassek, “Scratching of hcp metals: A molecular-dynamics study,” Computational Materials Science. 2016. link Times cited: 39 USED (low confidence) C. Ni, H. Ding, M. Asta, and X. Jin, “Computational study of symmetric tilt grain boundaries in Mg and Ti,” Scripta Materialia. 2015. link Times cited: 19 USED (low confidence) F. T. Latypov and A. Mayer, “Shear strength of metals under uniaxial deformation and pure shear,” Journal of Physics: Conference Series. 2015. link Times cited: 5 Abstract: In this paper, we investigate the dynamic shear strength of … read more USED (low confidence) E. Hahn and M. Meyers, “Grain-size dependent mechanical behavior of nanocrystalline metals,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2015. link Times cited: 162 USED (low confidence) T. Malama, A. Hamweendo, and I. Botef, “Molecular Dynamics Simulation of Ti and Ni Particles on Ti Substrate in the Cold Gas Dynamic Spray (CGDS) Process,” Materials Science Forum. 2015. link Times cited: 14 Abstract: This paper presents simulation of molecular dynamics for the… read more USED (low confidence) H. Khater and D. Bacon, “Dislocation core structure and dynamics in two atomic models of α-zirconium,” Acta Materialia. 2010. link Times cited: 55 USED (low confidence) C. Domain, “Ab initio modelling of defect properties with substitutional and interstitials elements in steels and Zr alloys,” Journal of Nuclear Materials. 2006. link Times cited: 96 USED (low confidence) T. Hammerschmidt, A. Kersch, and P. Vogl, “Embedded atom simulations of titanium systems with grain boundaries,” Physical Review B. 2005. link Times cited: 23 Abstract: The atomistic simulation of polycrystalline growth with an e… read more USED (low confidence) Q. Xu, T. Yoshiie, and H. C. Huang, “Molecular dynamics simulation of vacancy diffusion in tungsten induced by irradiation,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2003. link Times cited: 58 USED (low confidence) Y.-mei Kang, N. Chen, and J. Shen, “Atomistic simulation of the lattice constants and lattice vibrations in RT4Al8 (R=Nd, Sm; T=Cr, Mn, Cu, Fe),” Journal of Alloys and Compounds. 2003. link Times cited: 16 USED (low confidence) A. Serra, “Atomic computer simulation: Large scale calculations of defect properties by empirical potentials,” Physica Status Solidi B-basic Solid State Physics. 2001. link Times cited: 2 Abstract: This paper is aimed at introducing computer simulation of ex… read more USED (low confidence) J. R. Fernández, A. M. Monti, and R. Pasianot, “Vibrational Entropy in Static Simulations of Point Defects,” Physica Status Solidi B-basic Solid State Physics. 2000. link Times cited: 11 USED (low confidence) K. Ito and V. Vítek, “An atomistic study of segregation to lamellar interfaces in non-stoichiometric TiAl alloys,” Acta Materialia. 1998. link Times cited: 10 USED (low confidence) T. Braisaz et al., “Nanocrystalline thin titanium films grown on potassium bromide single crystals,” Thin Solid Films. 1998. link Times cited: 3 USED (low confidence) A. Serra and D. Bacon, “A new model for 1012 twin growth in hcp metals,” Philosophical Magazine. 1996. link Times cited: 228 Abstract: Computer simulation has been used to study the interaction o… read more USED (low confidence) S. J. Wooding, D. Bacon, and W. Phythian, “A computer simulation study of displacement cascades in α-titanium,” Philosophical Magazine. 1995. link Times cited: 38 Abstract: The damage produced by displacement cascades in the h.c.p. m… read more USED (low confidence) T. Braisaz, P. Ruterana, B. Lebouvier, and G. Nouet, “Atomic Structure Analysis of the (10 1 2) Twin in Zinc by HREM and Energetical Calculations,” Physica Status Solidi B-basic Solid State Physics. 1995. link Times cited: 20 Abstract: The atomic structure of the (10 1 2) twin boundary in zinc i… read more USED (low confidence) S. J. Wooding and D. Bacon, “Computer simulation of low-energy displacement events in pure HCP metals,” Radiation Effects and Defects in Solids. 1994. link Times cited: 9 Abstract: Molecular dynamics simulations of low-energy atomic recoils … read more USED (low confidence) D. Bacon, A. Calder, J. Harder, and S. J. Wooding, “Computer simulation of low-energy displacement events in pure bcc and hcp metals,” Journal of Nuclear Materials. 1993. link Times cited: 35 USED (low confidence) N. Diego and D. Bacon, “Vacancy properties in twin boundaries in hcp metals simulated by many-body interatomic potentials,” Journal of Nuclear Materials. 1993. link Times cited: 3 USED (low confidence) D. Kulp, T. Egami, D. Luzzi, and V. Vítek, “A molecular dynamics study of atomic level stress distributions in defective intermetallics,” Journal of Alloys and Compounds. 1993. link Times cited: 5 USED (low confidence) C. Gu, M. Su, Z. Tian, J. Zhao, and Y. Wang, “Multi-scale simulation study on the evolution of stress waves and dislocations in Ti alloy during laser shock peening processing,” Optics & Laser Technology. 2023. link Times cited: 1 USED (low confidence) J. Ren et al., “Deformation Behavior of Pure Titanium With a Rare HCP/FCC Boundary: An Atomistic Study,” Materials Research. 2020. link Times cited: 5 Abstract: The compressive and tensile behaviors in a Ti nanopillar wit… read more USED (low confidence) J.-Q. Ren, Q. Sun, L. Xiao, and J. Sun, “Temperature and strain rate effect of the deformation-induced phase transformation in pure titanium nanopillars oriented along [0 0 0 1],” Computational Materials Science. 2017. link Times cited: 18 USED (low confidence) K. Yan-mei, C. Nan‐xian, and S. Jiang, “Site preference and vibrational properties of ScFexAl12−x,” Journal of Magnetism and Magnetic Materials. 2003. link Times cited: 12 USED (low confidence) D. Bacon, R. Pond, and A. Serra, “The Structure of Defects Formed by Absorption of Crystal Dislocations in Interfaces in the HCP Metals,” MRS Proceedings. 1999. link Times cited: 8 Abstract: Atomic-scale computer simulation has been used to investigat… read more USED (low confidence) L. Zhang and J.-sheng Wu, “Stoichiometric and Off-Stoichiometric Alloying in Silicide Compound Ti 5 Si 3 By Nb or Cr Additions,” MRS Proceedings. 1998. link Times cited: 0 Abstract: Titanium silicide Ti{sub 5}Si{sub 3} whose melting temperatu… read more USED (low confidence) V. Vítek, A. Girshick, R. Siegl, H. Inui, and M. Yamaguchi, “Atomic Structure and Properties of Dislocations and Interfaces in Two-Phase TiAl Compounds.” 1997. link Times cited: 6 NOT USED (low confidence) S. Chen, Z. Aitken, V. Sorkin, Z. Yu, Z. Wu, and Y.-W. Zhang, “Modified Embedded‐Atom Method Potentials for the Plasticity and Fracture Behaviors of Unary HCP Metals,” Advanced Theory and Simulations. 2021. link Times cited: 3 Abstract: Modified embedded‐atom method (MEAM) potentials have been wi… read more NOT USED (low confidence) M. S. Nitol, D. Dickel, and C. Barrett, “Machine learning models for predictive materials science from fundamental physics: An application to titanium and zirconium,” Acta Materialia. 2021. link Times cited: 12 NOT USED (low confidence) C. A. Hirst et al., “Revealing hidden defects through stored energy measurements of radiation damage,” Science Advances. 2021. link Times cited: 11 Abstract: With full knowledge of a material’s atomistic structure, it … read more NOT USED (low confidence) R. Murzaev, D. Bachurin, A. Mukhametgalina, M. Murzinova, and A. Nazarov, “Ultrasonic treatment of ultrafine-grained titanium,” Physics Letters A. 2020. link Times cited: 3 NOT USED (low confidence) S. A. Etesami, M. Laradji, and E. Asadi, “Reliability of molecular dynamics interatomic potentials for modeling of titanium in additive manufacturing processes,” Computational Materials Science. 2020. link Times cited: 5 NOT USED (low confidence) C. Cheng et al., “Development and application of EAM potentials for Ti, Al and Nb with enhanced planar fault energy of Ti,” Computational Materials Science. 2020. link Times cited: 4 NOT USED (low confidence) J. Cai, C. Mi, Q. Deng, and C. Zheng, “Effects of crystalline orientation, twin boundary and stacking fault on the crack-tip behavior of a mode I crack in nanocrystalline titanium,” Mechanics of Materials. 2019. link Times cited: 8 NOT USED (low confidence) A. Kartamyshev, A. Lipnitskii, V. Saveliev, V. Maksimenko, I. Nelasov, and D. Poletaev, “Development of an interatomic potential for titanium with high predictive accuracy of thermal properties up to melting point,” Computational Materials Science. 2019. link Times cited: 8 NOT USED (low confidence) S. A. Etesami, M. Laradji, and E. Asadi, “Transferability of interatomic potentials in predicting the temperature dependency of elastic constants for titanium, zirconium and magnesium,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 4 Abstract: We present our investigation of the current state of the art… read more NOT USED (low confidence) L. Chang, C.-yu Zhou, J. Li, and X.-hua He, “Investigation on tensile properties of nanocrystalline titanium with ultra-small grain size,” Computational Materials Science. 2018. link Times cited: 13 NOT USED (low confidence) A. Ready, P. Haynes, and A. Sutton, “Comment on ‘Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium’ [J. Chem. Phys. 145, 154102 (2016)].,” The Journal of chemical physics. 2017. link Times cited: 0 Abstract: Recently Mendelev, Underwood, and Ackland1 (MUA) published t… read more NOT USED (low confidence) A. Ready, A. Sutton, P. Haynes, and D. Rugg, “Point, Linear and Planar Defects in Titanium.” 2016. link Times cited: 2 NOT USED (low confidence) X.-jie Li, J. Fu, Y. Qin, S. Hao, and J. Zhao, “Gupta potentials for five HCP rare earth metals,” Computational Materials Science. 2016. link Times cited: 6 NOT USED (low confidence) Y.-xia Liu, H. Wang, H. Wu, D. Xu, and R. Yang, “A mean-field interatomic potential for a multi-component β-type titanium alloy,” Computational Materials Science. 2014. link Times cited: 2 NOT USED (low confidence) G. Ackland, “Temperature dependence in interatomic potentials and an improved potential for Ti,” Journal of Physics: Conference Series. 2012. link Times cited: 11 Abstract: The process of deriving an interatomic potentials represents… read more NOT USED (low confidence) X.-J. Yuan, N. Chen, J. Shen, and W. Hu, “Embedded-atom-method interatomic potentials from lattice inversion,” Journal of Physics: Condensed Matter. 2010. link Times cited: 26 Abstract: The present work develops a physically reliable procedure fo… read more NOT USED (low confidence) J. Schneider and L. Ciacchi, “First principles and classical modeling of the oxidized titanium (0001) surface,” Surface Science. 2010. link Times cited: 35 NOT USED (low confidence) T. Hammerschmidt, R. Drautz, and D. Pettifor, “Atomistic modelling of materials with bond-order potentials,” International Journal of Materials Research. 2009. link Times cited: 26 Abstract: The atomistic modelling of materials with effective model po… read more NOT USED (low confidence) Y.-xia Liu, X. Wang, Y. Ma, C. Zhang, J.-xing Sun, and J.-xing Sun, “Austenite composition design at the atomic scale for the iron-based multi-component alloy as cast,” Computational Materials Science. 2008. link Times cited: 1 NOT USED (low confidence) M. Aoki, D. Nguyen-Manh, D. Pettifor, and V. Vítek, “Atom-based bond-order potentials for modelling mechanical properties of metals,” Progress in Materials Science. 2007. link Times cited: 52 NOT USED (low confidence) Y.-M. Kim, B.-J. Lee, and M. Baskes, “Modified embedded-atom method interatomic potentials for Ti and Zr,” Physical Review B. 2006. link Times cited: 193 Abstract: Semiempirical interatomic potentials for hcp elements, Ti an… read more NOT USED (low confidence) S. Erdin, Y. Lin, and J. W. Halley, “Self-consistent tight-binding study of low-index titanium surfaces,” Physical Review B. 2005. link Times cited: 10 NOT USED (low confidence) A. Serra, D. Bacon, and R. Pond, “Twins as barriers to basal slip in hexagonal-close-packed metals,” Metallurgical and Materials Transactions A. 2002. link Times cited: 74 NOT USED (low confidence) W. Tian-min, W. Bao-yi, J. Xin, G. Qiang, W. Yue-xia, and G. Fei, “Many-Body Potentials for Intermetallic TiAl Alloy and Its Point Defect Properties,” Chinese Physics Letters. 2001. link Times cited: 6 Abstract: For the intermetallic compound TiAl, the interatomic potenti… read more NOT USED (low confidence) A. Béré, J. Chen, A. Hairie, G. Nouet, and E. Paumier, “Determination of the high c/a ratio of hexagonal metals with a semi-empirical tight-binding method,” Computational Materials Science. 2000. link Times cited: 10 NOT USED (low confidence) A. Serra, D. Bacon, and R. Pond, “Dislocations in interfaces in the h.c.p. metals—I. Defects formed by absorption of crystal dislocations,” Acta Materialia. 1999. link Times cited: 104 NOT USED (low confidence) A. Mikhin and N. Diego, “A many-body potential model for Zn,” Philosophical Magazine. 1996. link Times cited: 11 Abstract: A many-body potential model based on the second moment of th… read more NOT USED (low confidence) A. Serra and D. Bacon, “Computer simulation of screw dislocation interactions with twin boundaries in h.c.p. metals,” Acta Metallurgica Et Materialia. 1995. link Times cited: 110 NOT USED (low confidence) N. Diego and D. Bacon, “A computer simulation study of interstitial-twin boundary interactions in h.c.p. metals,” Modelling and Simulation in Materials Science and Engineering. 1995. link Times cited: 3 Abstract: The formation of stable interstitial configurations in the (… read more NOT USED (low confidence) D. Bacon, “Point defects and clusters in the hcp metals : their role in the dose transition,” Journal of Nuclear Materials. 1993. link Times cited: 35 NOT USED (low confidence) H. Guo et al., “Twin junctions with geometric compatibility and mobility in titanium and magnesium,” Scripta Materialia. 2023. link Times cited: 0 NOT USED (low confidence) V. Vítek and V. Paidar, “Chapter 87 - Non-planar Dislocation Cores: A Ubiquitous Phenomenon Affecting Mechanical Properties of Crystalline Materials.” 2008. link Times cited: 104 NOT USED (low confidence) P. Komninou et al., “Electron Microscopy Studies of Defects in Deformed Hexagonal Materials.” 2000. link Times cited: 1 NOT USED (low confidence) R. Pasianot and A. M. Monti, “A many body potential for α-Zr. Application to defect properties,” Journal of Nuclear Materials. 1999. link Times cited: 65 NOT USED (low confidence) T. Braisaz et al., “HREM study of Ultra Thin Titanium Films,” MRS Proceedings. 1997. link Times cited: 1 NOT USED (high confidence) Z. Tang, Y. Chen, and W. Ye, “Calculation of Surface Properties of Cubic and Hexagonal Crystals through Molecular Statics Simulations,” Crystals. 2020. link Times cited: 8 Abstract: Surface property is an important factor that is widely consi… read more NOT USED (high confidence) C.-G. Jon, H.-S. Jin, C. Ri, and P. Song, “The first Brillouin zone of the hexagonal close-packed structure and study on the properties of vacancies and phonon dispersions by the improved ones of the modified analytic embedded atom method potentials for Ru, Sc, Ti, Y, and Zr,” Philosophical Magazine. 2019. link Times cited: 5 Abstract: ABSTRACT We studied the first Brillouin zone of the hexagona… read more NOT USED (high confidence) A. Takahashi, A. Seko, and I. Tanaka, “Conceptual and practical bases for the high accuracy of machine learning interatomic potential,” arXiv: Materials Science. 2017. link Times cited: 29 Abstract: Machine learning interatomic potentials (MLIPs) based on a l… read more NOT USED (high confidence) O. V. Lopatina, Y. Koroteev, and I. Chernov, “Atomic structure of the Zr–He, Zr–vac, and Zr–vac–He systems: First-principles calculation,” Physics of the Solid State. 2017. link Times cited: 2 NOT USED (high confidence) Y.-hua Zhou, R. Smith, S. Kenny, and A. L. Lloyd, “Development of an empirical interatomic potential for the Ag–Ti system,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2017. link Times cited: 5 NOT USED (high confidence) M. Mendelev, T. L. Underwood, and G. Ackland, “Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium.,” The Journal of chemical physics. 2016. link Times cited: 122 Abstract: New interatomic potentials describing defects, plasticity, a… read more NOT USED (high confidence) Gui-Jun 贵钧 Cheng 程, B. Fu 付, Q. Hou 侯, X. Zhou 周, and Jun 俊 Wang 汪, “Diffusion behavior of helium in titanium and the effect of grain boundaries revealed by molecular dynamics simulation,” Chinese Physics B. 2016. link Times cited: 11 Abstract: The microstructures of titanium (Ti), an attractive tritium … read more NOT USED (high confidence) I. A. Alhafez, C. Ruestes, Y. Gao, and H. Urbassek, “Nanoindentation of hcp metals: a comparative simulation study of the evolution of dislocation networks,” Nanotechnology. 2016. link Times cited: 66 Abstract: Using molecular dynamics simulation, we study the nanoindent… read more NOT USED (high confidence) J.-Q. Ren, Q. Sun, L. Xiao, X. Ding, and J. Sun, “Size-dependent of compression yield strength and deformation mechanism in titanium single-crystal nanopillars orientated [0001] and [112̄0],” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2014. link Times cited: 23 NOT USED (high confidence) H. Kim, N. H. Shaik, X. Xu, A. Raman, and A. Strachan, “Multiscale contact mechanics model for RF–MEMS switches with quantified uncertainties,” Modelling and Simulation in Materials Science and Engineering. 2013. link Times cited: 12 Abstract: We introduce a multiscale model for contact mechanics betwee… read more NOT USED (high confidence) J.-Q. Ren, Q. Sun, L. Xiao, X. Ding, and J. Sun, “Molecular dynamics simulations of the size effect of titanium single-crystal nanopillars orientated for double prismatic slips,” Philosophical Magazine Letters. 2013. link Times cited: 9 Abstract: An inverse “smaller is stronger” trend is predicted on the b… read more NOT USED (high confidence) M. A. Karolewski, R. Cavell, R. Gordon, C. Glover, M. Cheah, and M. Ridgway, “Predicting XAFS scattering path cumulants and XAFS spectra for metals (Cu, Ni, Fe, Ti, Au) using molecular dynamics simulations.,” Journal of synchrotron radiation. 2013. link Times cited: 5 Abstract: The ability of molecular dynamics (MD) simulations to suppor… read more NOT USED (high confidence) K. Hammond, H.-J. L. Voigt, L. A. Marus, N. Juslin, and B. Wirth, “Simple pair-wise interactions for hybrid Monte Carlo–molecular dynamics simulations of titania/yttria-doped iron,” Journal of Physics: Condensed Matter. 2013. link Times cited: 13 Abstract: We present pair-wise, charge-neutral model potentials for an… read more NOT USED (high confidence) J. Chu and C. Steeves, “Thermal expansion and recrystallization of amorphous Al and Ti: A molecular dynamics study,” Journal of Non-crystalline Solids. 2011. link Times cited: 23 NOT USED (high confidence) I. Konovalenko, D. Kryzhevich, K. P. Zol’nikov, and S. Psakhie, “Atomic mechanisms of local structural rearrangements in strained crystalline titanium grain,” Technical Physics Letters. 2011. link Times cited: 20 NOT USED (high confidence) Y. Dai, J. Li, and B. Liu, “Long-range empirical potential model: extension to hexagonal close-packed metals,” Journal of Physics: Condensed Matter. 2009. link Times cited: 33 Abstract: An n-body potential is developed and satisfactorily applied … read more NOT USED (high confidence) 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 NOT USED (high confidence) A. Béré, T. Braisaz, P. Ruterana, and G. Nouet, “Twinning and extended defects in hcp metals with large c/a ratio: modelling and microscopic observations,” physica status solidi (a). 2005. link Times cited: 2 Abstract: In hexagonal metals of largest c/a ratio, experimental obser… read more NOT USED (high confidence) C. D. * and A. Legris, “Ab initio atomic-scale determination of point-defect structure in hcp zirconium,” Philosophical Magazine. 2005. link Times cited: 81 Abstract: Microstructure evolution under irradiation is very sensitive… read more NOT USED (high confidence) J. R. M. †, Y. Ye, and M. Yoo, “First-principles examination of the twin boundary in hcp metals,” Philosophical Magazine. 2005. link Times cited: 39 Abstract: We have performed total-energy electronic structure calculat… read more NOT USED (high confidence) A. Béré, J. Chen, A. Hairie, G. Nouet, and E. Paumier, “Basal stacking faults and (10&1macr;2) twin energies by a semi‐empirical tight‐binding method for zinc and cadmium,” physica status solidi (b). 2004. link Times cited: 1 Abstract: The study of extended defects requires atomic modelisation a… read more NOT USED (high confidence) 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 NOT USED (high confidence) A. Kersch and U. Hansen, “Atomistic feature scale modeling of the titanium ionized physical vapor deposition process,” Journal of Vacuum Science and Technology. 2002. link Times cited: 8 Abstract: We develop a fundamental model to simulate the ionized physi… read more NOT USED (high confidence) D. Bacon and V. Vítek, “Atomic-scale modeling of dislocations and related properties in the hexagonal-close-packed metals,” Metallurgical and Materials Transactions A. 2002. link Times cited: 76 NOT USED (high confidence) W. Hu, B. Zhang, B.-yun Huang, F. Gao, and D. Bacon, “Analytic modified embedded atom potentials for HCP metals,” Journal of Physics: Condensed Matter. 2001. link Times cited: 164 Abstract: Analytic modified embedded atom method (AMEAM) type many-bod… read more NOT USED (high confidence) T. Ochs, C. Elsässer, M. Mrovec, V. Vítek, J. Belak, and J. Moriarty, “Symmetrical tilt grain boundaries in bcc transition metals: Comparison of semiempirical with ab-initio total-energy calculations,” Philosophical Magazine A. 2000. link Times cited: 34 Abstract: Five different semiempirical total-energy methods, provided … read more NOT USED (high confidence) J. R. Fernández, A. M. Monti, R. C. Pasianott, and V. Vitek, “An atomistic study of formation and migration of vacancies in (1121) twin boundaries in Ti and Zr,” Philosophical Magazine A. 2000. link Times cited: 15 Abstract: The formation and migration of vacancies in (1121) twin boun… read more NOT USED (high confidence) M. Wen, C. Woo, and H.-C. Huang, “Atomistic studies of stress effects on self-interstitial diffusion in α-titanium*,” Journal of Computer-Aided Materials Design. 2000. link Times cited: 7 NOT USED (high confidence) V. Paidar, L. Wang, M. Šob, and V. Vítek, “A study of the applicability of many-body central force potentials in NiAl and TiAl,” Modelling and Simulation in Materials Science and Engineering. 1999. link Times cited: 45 Abstract: The applicability and characteristics of the central force m… read more NOT USED (high confidence) A. Girshick, A. Bratkovsky, D. Pettifor, and V. Vítek, “Atomistic simulation of titanium. I. A bond-order potential,” Philosophical Magazine. 1998. link Times cited: 53 Abstract: The bond-order potential for hcp Ti has been constructed in … read more NOT USED (high confidence) A. Mikhin, N. Diego, and D. Bacon, “Defect clusters in Zn: A computer simulation study,” Philosophical Magazine. 1997. link Times cited: 4 Abstract: Calculations on point-defect clusters in Zn are performed us… read more NOT USED (high confidence) D. Fuks, J. Pelleg, S. Rashkeev, and S. Dorfman, “The curvature of the self-diffusion Arrhenius plot through the mono-vacancy mechanism,” Zeitschrift für Physik B Condensed Matter. 1994. link Times cited: 4 NOT USED (high confidence) D. Kulp, G. Ackland, M. Šob, V. Vítek, and T. Egami, “MANY-BODY POTENTIALS FOR CU-TI INTERMETALLIC ALLOYS AND A MOLECULAR-DYNAMICS STUDY OF VITRIFICATION AND AMORPHIZATION,” Modelling and Simulation in Materials Science and Engineering. 1993. link Times cited: 17 Abstract: The authors present central force many-body potentials for t… read more NOT USED (high confidence) S. Rawat and N. Mitra, “Molecular dynamics investigation of c-axis deformation of single crystal Ti under uniaxial stress conditions: Evolution of compression twinning and dislocations,” Computational Materials Science. 2018. link Times cited: 28 NOT USED (high confidence) S. Rawat and N. Mitra, “Compression twinning and structural phase transformation of single crystal titanium under uniaxial compressive strain conditions: Comparison of inter-atomic potentials,” Computational Materials Science. 2017. link Times cited: 29 NOT USED (high confidence) J. S. Gibson, S. G. Srinivasan, M. Baskes, R. E. Miller, and A. K. Wilson, “A multi-state modified embedded atom method potential for titanium,” Modelling and Simulation in Materials Science and Engineering. 2016. link Times cited: 3 Abstract: The continuing search for broadly applicable, predictive, an… read more NOT USED (definite) M. Benoit, N. Tarrat, and J. Morillo, “Density functional theory investigations of titanium γ-surfaces and stacking faults,” Modelling and Simulation in Materials Science and Engineering. 2012. link Times cited: 40 Abstract: Bulk properties of hcp-Ti, relevant for the description of d… read more |
Funding | Not available |
Short KIM ID
The unique KIM identifier code.
| MO_748534961139_005 |
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_Ackland_1992_Ti__MO_748534961139_005 |
DOI |
10.25950/276be3c4 https://doi.org/10.25950/276be3c4 https://commons.datacite.org/doi.org/10.25950/276be3c4 |
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 |
Previous Version | EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_004 |
Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
---|---|---|---|---|---|
P | vc-species-supported-as-stated | mandatory | The model supports all species it claims to support; see full description. |
Results | Files |
P | vc-periodicity-support | mandatory | Periodic boundary conditions are handled correctly; see full description. |
Results | Files |
P | vc-permutation-symmetry | mandatory | Total energy and forces are unchanged when swapping atoms of the same species; see full description. |
Results | Files |
A | vc-forces-numerical-derivative | consistency | Forces computed by the model agree with numerical derivatives of the energy; see full description. |
Results | Files |
F | 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 | vc-objectivity | informational | Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description. |
Results | Files |
P | 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 | 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 | 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 | 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.
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.
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.
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)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.
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.
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)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)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.
Stacking fault energy in hcp is too low. Basal dislocations can be formed, and well as prismatic.
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) |
---|---|---|---|
Cohesive energy versus lattice constant curve for bcc Ti v004 | view | 7698 | |
Cohesive energy versus lattice constant curve for diamond Ti v004 | view | 9203 | |
Cohesive energy versus lattice constant curve for fcc Ti v004 | view | 8086 | |
Cohesive energy versus lattice constant curve for sc Ti v004 | view | 7778 |
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 bcc Ti at zero temperature v006 | view | 4127 | |
Elastic constants for fcc Ti at zero temperature v006 | view | 3871 | |
Elastic constants for sc Ti at zero temperature v006 | view | 6110 |
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 Ti at zero temperature v004 | view | 1655 |
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 Ti in AFLOW crystal prototype A_cF4_225_a v002 | view | 87093 | |
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cI2_229_a v002 | view | 85621 | |
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP2_194_c v002 | view | 79805 | |
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP3_191_ad v002 | view | 47940 |
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 zero-temperature lattice constant for bcc Ti v007 | view | 2495 | |
Equilibrium zero-temperature lattice constant for diamond Ti v007 | view | 4223 | |
Equilibrium zero-temperature lattice constant for fcc Ti v007 | view | 2719 | |
Equilibrium zero-temperature lattice constant for sc Ti v007 | view | 2431 |
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 Ti v005 | view | 22349 |
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 hcp Ti | view | 253034 |
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 hcp Ti | view | 1192652 |
Test | Error Categories | Link to Error page |
---|---|---|
Elastic constants for diamond Ti at zero temperature v001 | other | view |
EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_005.txz | Tar+XZ | Linux and OS X archive |
EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_005.zip | Zip | Windows archive |
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 |