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Towards Materials Ageing A Case Study in Navigating Energy Landscapes Sidney Yip

Institute for Pure and Applied Mathematics, UCLA Navigating Chemical Compound Space for Materials and Bio Design Workshop III: Materials Design in Chemical Compound Space May 2 - 6, 2011. Towards Materials Ageing A Case Study in Navigating Energy Landscapes Sidney Yip

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Towards Materials Ageing A Case Study in Navigating Energy Landscapes Sidney Yip

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  1. Institute for Pure and Applied Mathematics, UCLANavigating Chemical Compound Space for Materials and Bio DesignWorkshop III: Materials Design in Chemical Compound SpaceMay 2 - 6, 2011 Towards Materials Ageing A Case Study in Navigating Energy Landscapes Sidney Yip Nuclear Science and Engineering/Materials Science and Engineering MIT

  2. Connecting a few dots …energy landscape view of time evolution of atomic systemAn algorithm (metadynamics) to sample transition state pathwayUse TSP trajectories to explain the viscosity of glasses-- the nature of fragility in the glass transitionOther problems of slow dynamics (materials ageing) where atomistic simulations can elucidate the molecular mechanisms

  3. Energy Landscape PerspectiveTransition State Pathway Sampling (ABC)TSP trajectories → Q(T) Calculate viscosity of supercooled liquidsConnection with other materials ageing phenomena corrosion creep viscosity Cement setting

  4. Viscosities of vitrified liquids are in need of explanation byatomistic simulation C. A. Angell, J. Phys. Chem. Solids 49 (1988)

  5. A metadynamics algorithm : Autonomous Basin Climbing A. Kushima et al, J Chem Phys 130 (2009)

  6. Viscosity of a binary LJ model (Kob) calculated using a coarse-graining formulation based on TSP trajectory A. Kushima et al, J Chem Phys 130 (2009)

  7. TSP trajectory analysis to obtain an effective temp-dep activation barrier Q(T) A. Kushima et al, J. Chem. Phys.130 (2009)

  8. Green-Kubo calculation using Network Model and TSP trajectories A. Kushima et al, J. Chem. Phys.130 (2009), J. Li, Plos ONE 6, e17909 (2011)

  9. Green-Kubo calculation using Network Model and TSP trajectories MD

  10. Experimental test of predicted viscosity of SiO2 SiO2 Potential: Feustonand Garofalini, JCP (1988) Saika-Voivid et al, Nature (2001) Horbach and Kob, Phys.Rev. B (1999) C. A. Angell, J Phys ChemSolids 88(1988) A. Kushima et al, J. Chem. Phys.131 (2009)

  11. DisconnectivityGraphs of a fragile and strong glass former A. Kushima, JCP 131 (2009) See Becker and Karplus, JCP 106 (1977), D. Wales (2006)

  12. Potential energy landscape profiles (derived from TSP trajectories) A. Kushima et al., JCP 131 (2009) F. H. Stillinger, JCP 88(1988)

  13. Explanation of the signature behavior of glass transition-- revealing the underlying energy landscape that gives rise to the fragile temperature scaling of the shear viscosity η(T)Mystery (mechanism) of the dynamical crossover(physical nature of fragility)Transition from strong to fragile behavior with decreasing T signals the onset of deep local energy minimagiving rise to the sharp increase of Q(T)

  14. contributorsAkihiro Kushima (MIT/UPenn)Xi Lin (BU)Ju Li (UPenn/MIT)John Mauro (Corning Research Center) Jacob Eapen (NCSU)Xiaofeng Qian (MIT)Phong Diep (Corning Research Center)

  15. That was Stop 1Continuing onto Creep, Corrosion, and Cement,which is Stop 2 (end of navigation)

  16. Creep deformation in steel P-91 MD strain rates ~ 107 s-1 ! R. L.Klueh, Int. Mat. Rev. 50, 287 (2005)

  17. Stress corrosion cracking C. Ciccotti, J. Phys. D 42 (2009) J. W. Martin, BP Research (2010)

  18. DOE Energy Innovation Hub in Nuclear Modeling and Simulation CASL: Consortium for Advanced Simulation of Light Water Reactors Core partners Oak Ridge National Laboratory Electric Power Research Institute Idaho National Laboratory Los Alamos National Laboratory Massachusetts Institute of Technology North Carolina State University Sandia National Laboratories Tennessee Valley Authority University of Michigan Westinghouse Electric Company • Awarded May 28, 2010 Vision: Create a predictive simulation capability for a virtual LWR

  19. Chalk River Unidentified Deposits (CRUD)

  20. CRUD deposition/growth (early stage) and CRUD-induced localized corrosion (late stage) leading to clad cracking Fe++ Ni++

  21. Cement hydration (setting) is a ‘grand challenge’ to molecular simulation percolation/ jamming Shear modulus G* [Pa] C-S-H precipitation gelation C3S + H2O → C-S-H + Ca(OH)2 C3S = Ca3SiO3 C-S-H = CaO-SiO2-H2O Ultrason measurement, w/c = 0.8 [Lootens 2004]

  22. green = inter-layer Ca • grey = intra-layer Ca • blue = oxygen • white = hydrogen (CaO)1.65(SiO2)(H20)1.75

  23. Binary Colloidal Model with sticky potentials [P. Monasterio, 2010] Model is undergoing further development to incorporate C-S-H nucleation/growth

  24. Energy Landscape PerspectiveTransition State Pathway Sampling (ABC)TSP trajectories → Q(T) Calculate viscosity of supercooled liquidsConnection with other materials ageing phenomena corrosion creep viscosity Cement setting

  25. Energy Landscape Perspective • TSP trajectory • ABC viscosity

  26. Energy Landscape Perspective • TSP trajectory • ABC corrosion creep viscosity Cement setting

  27. Energy Landscape Perspective • TSP trajectory • ABC processes relevant to materials ageing corrosion creep viscosity Cement setting

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