A Perspective of Materials Modeling

  • William A. GoddardIII


The impossible combinations of materials properties required for essential industrial applications have made the present paradigm of empirically based experimental synthesis and characterization increasingly untenable. Since all properties of all materials are in principle describable by quantum mechanics (QM), one could in principle replace current empirical methods used to model materials properties by first principles or de novo computational design of materials and devices. This would revolutionalize materials technologies, with rapid computational design, followed by synthesis and experimental characterization only for materials and designs predicted to be optimum. From good candidate materials and processes, one could iterate between theory and experiment to optimize materials. The problem is that direct de novo applications of QM are practical for systems with ∼10 2 atoms whereas the materials designer deals with systems of ∼10 22 atoms. The solution to this problem is to factor the problems into several overlapping scales each of which can achieve a scale factor of ∼104. By adjusting the parameters of each scale to match the results of the finer scale, it is becoming possible to achieve de novo simulations on practical devices with just ∼ 5 levels. This would allow accurate predictions of the properties for novel materials never previously synthesized and would allow the intrinsic bounds on properties to be established so that one does not waste time on impossible challenges.


Quantum Mechanic Peierls Stress Good Candidate Material Multiscale Strategy Reversible Hydrogen Storage 
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  1. [1]
    A.C.T. van Duin, S. Dasgupta, F. Lorant et al., ” ReaxFF: A reactive force field for hydrocarbons”, J. Phys. Chem. A, 105, 9396–9409, 2001.CrossRefGoogle Scholar
  2. [2]
    A.C.T. van Duin, A. Strachan et al., “ReaxFF sio reactive force field for silicon and silicon oxide systems”, J. Phys. Chem. A, 107, 3803–3811, 2003.CrossRefGoogle Scholar
  3. [3]
    A. Strachan, A.C.T. van Duin, D. Chakraborty et al, “Shock waves in high-energy materials: the initial chemical events in nitramine RDX”, Phys. Rev. Let., 91(9): art. No. 098301, 2003.Google Scholar
  4. [4]
    W.A. Goddard III, Q. Zhang, M. Uludogan et al., “The ReaxFF polarizable reactive force fields for molecular dynamics simulation of ferroelectrics”, R.E. Cohen and T. Egami (eds.), Fundamental Physics of Ferroelectrics, 45–55, 2002.Google Scholar
  5. [5]
    Q. Zhang, T. Cagin, A. van Duin, et al., “Adhesion and non wetting-wetting transition in the Al/alpha-A12O3 interface”, Phys. Rev. B, 69(4): art. No. 045423, 2004.Google Scholar
  6. [6]
    A.K. Rappé and W.A. Goddard, “Charge equilibration for molecular dynamics simulations”, J. Phys. Chem., 95, 3358–3363, 1991.CrossRefGoogle Scholar
  7. [7]
    G. Klimeck, F. Oyafuso, T.B. Boykin, R.C. Bowen, and P.V. Allmen, Comput. Modeling Eng. Sci., 3, 5, 601–642, 2002.Google Scholar
  8. [8]
    W.Q. Deng, X. Xu, and W.A. Goddard, “New alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation”, Phys. Rev. Let., 92(16): art. No. 166103, 2004.Google Scholar
  9. [9]
    M. Yashar, S. Kalani, N. Vaidehi et al., “The predicted 3D structure of the human D2 dopamine receptor and the binding site and binding affinities for agonists and antagonists”, PNAS, 101(11), 3815–3820, 2004.CrossRefADSGoogle Scholar
  10. [10]
    P.L. Freddolino, M.Y.S. Kalani, N. Vaidehi et al., “Predicted 3D structure for the human beta 2 adrenergic receptor and its binding site for agonists and antagonists”, PNAS, 101(9), 2736–2741, 2004.CrossRefADSGoogle Scholar
  11. [11]
    A.M. Cuitino, L. Stainier, G. Wang et al., “A multiscale approach for modeling crystalline solids”, J. Comput. Aided Mater. Des., 8, 127–149, 2001.CrossRefADSGoogle Scholar
  12. [12]
    R.P. Muller, D.M. Philipp, and W.A. Goddard III, “Quantum mechanical — rapid prototyping applied to methane activation”, Top. Catal., 23, 81–98, 2003.CrossRefGoogle Scholar

Copyright information

© Springer 2005

Authors and Affiliations

  • William A. GoddardIII
    • 1
  1. 1.Materials and Process Simulation CenterCalifornia Institute of TechnologyPasadenaUSA

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