Hostname: page-component-586b7cd67f-r5fsc Total loading time: 0 Render date: 2024-11-26T09:12:38.106Z Has data issue: false hasContentIssue false

Multiscale Materials Modelling: Case Studies at the Atomistic and Electronic Structure Levels

Published online by Cambridge University Press:  16 June 2007

Emilio Silva
Affiliation:
Department of Civil and Environmental Engineering, MIT, USA.
Clemens Först
Affiliation:
Department of Nuclear Science and Engineering and Department of Materials Science and Engineering, MIT, USA. [email protected]
Ju Li
Affiliation:
Department of Materials Science and Engineering, Ohio State University, USA.
Xi Lin
Affiliation:
Department of Nuclear Science and Engineering and Department of Materials Science and Engineering, MIT, USA. [email protected]
Ting Zhu
Affiliation:
Department of Mechanical Engineering, Georgia Institute of Technology, USA.
Sidney Yip
Affiliation:
Department of Nuclear Science and Engineering and Department of Materials Science and Engineering, MIT, USA. [email protected]
Get access

Abstract

Although the intellectual merits of computational modelling across various length and time scales are generally well accepted, good illustrative examples are often lacking. One way to begin appreciating the benefits of the multiscale approach is to first gain experience in probing complex physical phenomena at one scale at a time. Here we discuss materials modelling at two characteristic scales separately, the atomistic level where interactions are specified through classical potentials and the electronic level where interactions are treated quantum mechanically. The former is generally sufficient for dealing with mechanical deformation at large strain, whereas the latter is necessary for treating chemical reactions or electronic transport. We will discuss simulations of defect nucleation using molecular dynamics, the study of water-silica reactions using a tight-binding approach, the design of a semiconductor-oxide interface using density functional theory, and the analysis of conjugated polymer in molecular actuation using Hartree-Fock calculations. The diversity of the problems discussed notwithstanding, our intent is to lay the groundwork for future problems in materials research, a few will be mentioned, where modelling at the electronic and atomistic scales are needed in an integrated fashion. It is in these problems that the full potential of multiscale modelling can be realized.

Type
Research Article
Copyright
© EDP Sciences, SMAI, 2007

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Alexandre, S.S., Artacho, E., Soler, J.M. and Chacham, H., Small polarons in dry DNA. Phys. Rev. Lett. 91 (2003) 108105. CrossRef
Ashman, C., Först, C., Schwarz, K. and Blöchl, P., First-principles calculations of strontium on Si(001). Phys. Rev. B 69 (2004) 075309.
Bolhuis, P.G., Chandler, D., Dellago, C. and Geissler, P.L., Transition path sampling: Throwing ropes over rough mountain passes, in the dark. Annu. Rev. Phys. Chem. 53 (2002) 291318. CrossRef
Born, M., On the stability of crystal lattices. I. Proc. Cambridge Philos. Soc. 36 (1940) 160. CrossRef
M. Born and K. Huang, Dynamical Theory of Crystal Lattices . Clarendon, Oxford (1956).
Broughton, J.Q., Abraham, F.F., Bernstein, N. and Kaxiras, E., Concurrent coupling of length scales: Methodology and application. Phys. Rev. B 60 (1999) 23912403. CrossRef
Buehler, M.J., Abraham, F.F. and Gao, H.J., Hyperelasticity governs dynamic fracture at a critical length scale. Nature 426 (2003) 141146. CrossRef
W. Cai, V.V. Bulatov, J. Chang, J. Li and S. Yip, Dislocation core effects on mobility, in Dislocations in Solids, Vol. 12, Chap. 64, F.R.N. Nabarro and J.P. Hirth Eds., Elsevier, Amsterdam (2004) 1–80.
Campbell, G.H., Foiles, S.M., Huang, H.C., Hughes, D.A., King, W.E., Lassila, D.H., Nikkel, D.J., De la Rubia, T.D., Shu, J.Y. and Smyshlyaev, V.P., Multi-scale modeling of polycrystal plasticity: A workshop report. Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. 251 (1998) 122. CrossRef
Clementi, E., Global scientific and engineering simulations on scalar, vector and parallel lcap-type supercomputers. Philos. Trans. R. Soc. Lond. Ser. A-Math. Phys. Eng. Sci. 326 (1988) 445470. CrossRef
De la Rubia, T.D. and Bulatov, V.V., Materials research by means of multiscale computer simulation. Mrs Bull. 26 (2001) 169175. CrossRef
E, W. and Engquist, B., The heterogeneous multiscale methods. Comm. Math. Sci. 1 (2003) 87132. CrossRef
E, W. and Engquist, B., Multiscale modeling and computation. Notices AMS 50 (2003) 10621070.
E, W.N., Ren, W.Q. and Vanden-Eijnden, E., String method for the study of rare events. Phys. Rev. B 66 (2002) 052301. CrossRef
Endres, R.G., Cox, D.L. and Singh, R.R., The quest for high-conductance DNA. Rev. Mod. Phys. 76 (2004) 195214. CrossRef
Först, C., Ashman, C., Schwarz, K. and Blöchl, P., The interface between silicon and a high-k oxide. Nature 427 (2004) 53. CrossRef
Först, C., Schwarz, K. and Blöchl, P., Structural and electronic properties of the interface between the high-k oxide LaAlO3 and Si(001). Phys. Rev. Lett. 95 (2005) 137602.
M.J. Frisch et al. Gaussian 03 . Gaussian, Inc. (2003).
Gouldstone, A., Koh, H.J., Zeng, K.Y., Giannakopoulos, A.E. and Suresh, S., Discrete and continuous deformation during nanoindentation of thin films. Acta Mater. 48 (2000) 22772295. CrossRef
Heeger, A.J., Kivelson, S., Schrieffer, J.R. and Solitons, W.-P. Su in conducting polymers. Rev. Mod. Phys. 60 (1988) 781851. CrossRef
Hill, R., Acceleration waves in solids. J. Mech. Phys. Solids 10 (1962) 116. CrossRef
International technology roadmap for semiconductors (2003). Available at http://public.itrs.net/
H. Jonsson, G. Mills and K.W. Jacobsen, Nudged elastic band method for finding minimum energy paths of transitions, in Classical and Quantum Dynamics in Condensed Phase Simulations, B.J. Berne, G. Ciccotti and D.F. Coker Eds., World Scientific (1998) 385–404.
H. Jónsson, G. Mills and K.W. Jacobsen, Nudged elastic band method for finding minimum energy paths of transitions, in Classical and Quantum Dynamics in Condensed Phase Simulations, Chap. 16, B.J. Berne, G. Ciccotti and D.F. Coker. Eds., World Scientific (1998) 385–404.
Kaxiras, E. and Yip, S., Modelling and simulation of solids – Editorial overview. Curr. Opin. Solid State Mat. Sci. 3 (1998) 523525. CrossRef
Leanhardt, A.E., Pasquini, T.A., Saba, M., Schirotzek, A., Shin, Y., Kielpinski, D., Pritchard, D.E. and Ketterle, W., Cooling bose-einstein condensates below 500 picokelvin. Science 301 (2003) 15131515. CrossRef
Li, J., Vliet, K.J.V., Zhu, T., Yip, S. and Suresh, S., Atomistic mechanisms governing elastic limit and incipient plasticity in crystals. Nature 418 (2002) 307310. CrossRef
Li, J., Zhu, T., Yip, S., Vliet, K.J.V. and Suresh, S., Elastic criterion for dislocation nucleation. Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. 365 (2004) 2530. CrossRef
Lii, M.J., Chen, X.F., Katz, Y. and Gerberich, W.W., Dislocation modeling and acoustic-emission observation of alternating ductile/brittle events in Fe-3wt% Si crystals. Acta Metall. Mater. 38 (1990) 2435. CrossRef
Lin, X., Li, J. and Yip, S., Controlling bending and twisting of conjugated polymers via solitons. Phys. Rev. Lett. 95 (2005) 198303. CrossRef
Lin, X., Li, J., Smela, E. and Yip, S., Polaron-induced conformation change of a single polypyrrole chain: An intrinsic actuation mechanism. Int. J. Quant. Chem. 102 (2005) 980985. CrossRef
Lin, X., Li, J., Foerst, C. and Yip, S., Multiple self-localized electronic states in trans-polyacetylene. Proc. Natl. Acad. Sci. 103 (2006) 89438946. CrossRef
Little, W.A., Possibility of synthesizing an organic superconductor. Phys. Rev. 134 (1964) A1416A1424. CrossRef
G. Lu and E. Kaxiras, Overview of multiscale simulation of materials, in Handbook of Theoretical and Computational Nanotechnology, Vol. X, M. Rieth and W. Schommers Eds., American Scientific Publ. (2005) 1–33.
Lu, G., Tadmor, E.B. and Kaxiras, E., From electrons to finite elements: A concurrent multiscale approach for metals. Phys. Rev. B 73 (2006) 024108. CrossRef
MacDiarmid, A.G., “Synthetic metals”: A novel role for organic polymers. Rev. Mod. Phys. 73 (2001) 701712. CrossRef
McKee, R., Walker, F. and Chisholm, M., Crystalline oxides on silicon: the first five monolayers. Phys. Rev. Lett. 81 (1998) 3014.
Michalske, T.A. and Freiman, S.W., A molecular interpretation of stress-corrosion in silica. Nature 295 (1982) 511512. CrossRef
Mishin, Y., Mehl, M.J., Papaconstantopoulos, D.A., Voter, A.F. and Kress, J.D., Structural stability and lattice defects in copper: Ab initio, tight-binding and embedded-atom calculations. Phys. Rev. B 6322 (2001) 224106. CrossRef
Morris, J.W. and Krenn, C.R., The internal stability of an elastic solid. Philos. Mag. A 80 (2000) 28272840. CrossRef
Ogata, S., Li, J., Hirosaki, N., Shibutani, Y. and Yip, S., Ideal shear strain of metals and ceramics. Phys. Rev. B 70 (2004) 104104. CrossRef
Ortiz, M. and Phillips, R., Nanomechanics of defects in solids. Advan. Appl. Mech. 36 (1999) 179.
R.E. Peierls, Quantum Theory of Solids . The International series of monographs on physics. Oxford University Press, New York (1955).
Phillips, R., Multiscale modeling in the mechanics of materials. Curr. Opin. Solid State Mat. Sci. 3 (1998) 526532. CrossRef
J.R. Rice, in Theoretical and Applied Mechanics, Vol. 1., W.T. Koiter Ed., North-Holland, Amsterdam (1976) 207.
S. Roth and D. Carroll, One-Dimensional Metals . Wiley-VCH, Weinheim, 2nd edn. (2004).
Rudd, R.E. and Broughton, J.Q., Coarse-grained molecular dynamics and the atomic limit of finite elements. Phys. Rev. B 58 (1998) R5893R5896. CrossRef
J.J.P. Stewart, MOPAC 2002 Manual . Fujitsu Ltd., Tokyo (2002).
Stillinger, F.H. and Weber, T.A., Computer-simulation of local order in condensed phases of silicon. Phys. Rev. B 31 (1985) 52625271. CrossRef
Su, W.P., Schrieffer, J.R. and Heeger, A.J., Solitons in polyacetylene. Phys. Rev. Lett. 42 (1979) 16981701. CrossRef
Tadmor, E.B., Ortiz, M. and Phillips, R., Quasicontinuum analysis of defects in solids. Philos. Mag. A-Phys. Condens. Matter Struct. Defect Mech. Prop. 73 (1996) 15291563.
Vliet, K.J.V., Li, J., Zhu, T., Yip, S. and Suresh, S., Quantifying the early stages of plasticity through nanoscale experiments and simulations. Phys. Rev. B 67 (2003) 104105. CrossRef
D.C. Wallace, Thermodynamics of Crystals . Wiley, New York (1972).
Wang, J.H., Li, J., Yip, S., Phillpot, S. and Wolf, D., Mechanical instabilities of homogeneous crystals. Phys. Rev. B 52 (1995) 1262712635. CrossRefPubMed
Wang, J.H., Li, J., Yip, S., Wolf, D. and Phillpot, S., Unifying two criteria of Born: Elastic instability and melting of homogeneous crystals. Physica A 240 (1997) 396403. CrossRef
Wiederhorn, S.M., Fracture surface energy of glass. J. Am. Ceram. Soc. 52 (1969) 99105. CrossRef
S. Yip Ed., Handbook of Materials Modeling . Springer, Dordrecht (2005).
Yu, Y., Nakano, M. and Ikeda, T., Directed bending of a polymer film by light. Nature 425 (2003) 145. CrossRef
Zhou, Z. and Joos, B., Stability criteria for homogeneously stressed materials and the calculation of elastic constants. Phys. Rev. B 54 (1996) 38413850. CrossRef
Zhu, T., Li, J. and Yip, S., Atomistic study of dislocation loop emission from a crack tip. Phys. Rev. Lett. 93 (2004) 025503. CrossRef
Zhu, T., Li, J. and Yip, S., Atomistic configurations and energetics of crack extension in silicon. Phys. Rev. Lett. 93 (2004) 205504. CrossRef