Skip to main content

Applications and Examples of Multiscale Computer Simulations in Materials Science and Engineering

  • Living reference work entry
  • Latest version View entry history
  • First Online:
Handbook of Materials Structures, Properties, Processing and Performance

Abstract

As the culmination of this handbook, this chapter represents more than 12 orders of magnitude in length scales (in meters) and more than 25 orders of magnitude in timescales (in seconds) representing materials structures, properties, processing and performance issues, and phenomena as these are related to computer simulations and especially example applications. These illustrate atomistic simulations and simulations applied to large engineering structures such as the Francis hydraulic turbine runner blade castings for the Three Gorges Dam (China), weighing over 400 t. These examples also illustrate the concepts of verification and validation essential in successfully applying computational materials science and engineering to the widest spectrum of materials and materials systems.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Institutional subscriptions

References

  • Bromley ST, Zwijnenburg MA (eds) (2016) Computational modeling of inorganic nanomaterials. CRC Press, Boca Raton

    Google Scholar 

  • Buehler MJ (2016) Atomistic modeling of materials failure. Springer, Heidelberg

    Google Scholar 

  • Cao W, Chen S-L, Zhang F, Wu K, Yang Y, Chang YA, Schmid-Fetzer R, Oates WA (2009) PANDAT software with PanEngine, PanOptimizer and PanPrecipitation for multi-component phase diagram calculation and materials property simulation. Calphad Comp Coupling Phase Diagr Thermochem 33:328–342

    Article  Google Scholar 

  • Chen SL, Daniel S, Zhang F, Chang YA, Yan X-Y, Xie F-Y, Schmid-Fetzer R, Oates WA (2002) The PANDAT software package and its applications. Calphad 26(2):175–188

    Article  Google Scholar 

  • Chen KG, Shi SK, Zhu WJ (2014) Interfacial behavior dominated deformation in crystalline nano laminates, unpublished, private communication

    Google Scholar 

  • Dasary RM, Varma SK (2013) Short-term oxidation response of Nb-15Re-15Si-10Cr-20Mo alloy. J Mater Res Technol 3:25–34

    Article  Google Scholar 

  • Humadi H, Ofori-Opuka N, Provatas N, Hoyt JJ (2013) Atomistic modeling of solidification phenomena using the phase-field crystal model. JOM 65(9):1103–1110

    Article  Google Scholar 

  • Kaufman L, Bernstein H (1970) Computer calculations of phase diagrams. Academic, New York

    Google Scholar 

  • Kennedy C, Murr LE (2002) Comparison of tungsten heavy-alloy rod penetration into ductile and hard metal targets: microstructural analysis and computer simulations. Mater Sci Eng A325:131–143

    Article  Google Scholar 

  • Kurz W, Fisher DJ (1989) Fundamentals of solidification. Trans Tech Publications, Zurich

    Google Scholar 

  • Lair SL, Herndon WC, Murr LE, Quinones SA (2006) End cap nucleation of carbon nanotubes. Carbon 44(3):447–455

    Article  Google Scholar 

  • Lair SL, Herndon WC, Murr LE (2008) Stability comparison of simulated double-walled carbon nanotube structures. Carbon 46:2083–2095

    Article  Google Scholar 

  • Li D, Sun M, Wang P, Kang X, Fu P, Li Y (2013) Process modelings and simulations of heavy castings and forgings. AIP Conf Proc 1532(1):81–94

    Article  Google Scholar 

  • Mishin Y, Mehl MJ, Papaconstantopoulos DA, Voter AF (2001) Structural stability and lattice defects in copper: ab initio, tight-binding, and embedded atom calculations. Phys Rev B 63:224106-1, 1–6

    Article  Google Scholar 

  • Natividad S, Acosta A, Amato K, Ventura J, Portillo B, Varma SK (2010) Heat treatment and oxidation characteristics of Nb-20Mo-15Si-5B-20 (Cr, Ti) alloys from 700 to 1400 °C. Mater Sci Forum 638–642:2351–2356

    Article  Google Scholar 

  • Panzarini JF, Rupert TJ (2014) Tracking microstructure of crystalline materials: A post-processing algorithm for atomistic simulations. JOM 66(3) : 417–428

    Google Scholar 

  • Plimpton S (1995) Fast parallel algorithms for short-range molecular dynamics. J Comput Phys 117(1):1–19

    Article  Google Scholar 

  • Portillo B, Varma SK (2012) Oxidation behavior of Nb-20Mo-15Si-25Cr and Nb-20Mo-15Si-25Cr-5B alloys. Metall Mater Trans A 43A:147–154

    Article  Google Scholar 

  • Stukowski A (2010) Visualization and analysis of atomic simulation data with OVITO - the open visualization tool. Model Sim Mater Sci Engr 18:015012–015020

    Article  Google Scholar 

  • Tolvanen A, Albe K (2013) Plasticity of Cu nanoparticles: dislocation-dendrite-induced strain hardening and a limit for displacive plasticity. Beilstein J Nanotechnol 4:173–179

    Article  Google Scholar 

  • Ventura J, Portillo B, Varma SK (2009) The oxidation resistance of Nb-20Mo-15Si-5B-20Cr up to 1300 °C. J Metall 7:72–75

    Google Scholar 

  • Wang P, Xiao N, Li D, Li Y (2010) Numerical simulation of deformation during hot procedure for large hydraulic turbine runner blade. Mater Sci Forum 654–656:1565–1569

    Article  Google Scholar 

  • Wang Y, Shang S, Chen L-Q, Liu Z-K (2013) Density functional theory-based database development and CALPHAD automation. JOM 65(11):1533–1539

    Article  Google Scholar 

  • Weinberger CR, Tucker GJ (eds) (2016) Multiscale materials modeling for nanomechanics. Springer, Switzerland

    Google Scholar 

  • Zhang RF, Wang J, Beyerlein IJ, Misra A, German TC (2012) Atomic-scale study of nucleation of dislocations from fcc-bcc interfaces. Acta Mater 60:2855–2865

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Lawrence E. Murr .

Rights and permissions

Reprints and permissions

Copyright information

© 2016 Springer International Publishing AG

About this entry

Cite this entry

Murr, L.E. (2016). Applications and Examples of Multiscale Computer Simulations in Materials Science and Engineering. In: Handbook of Materials Structures, Properties, Processing and Performance. Springer, Cham. https://doi.org/10.1007/978-3-319-01905-5_61-2

Download citation

  • DOI: https://doi.org/10.1007/978-3-319-01905-5_61-2

  • Received:

  • Accepted:

  • Published:

  • Publisher Name: Springer, Cham

  • Online ISBN: 978-3-319-01905-5

  • eBook Packages: Springer Reference Chemistry and Mat. ScienceReference Module Physical and Materials ScienceReference Module Chemistry, Materials and Physics

Publish with us

Policies and ethics

Chapter history

  1. Latest

    Applications and Examples of Multiscale Computer Simulations in Materials Science and Engineering
    Published:
    12 December 2016

    DOI: https://doi.org/10.1007/978-3-319-01905-5_61-2

  2. Original

    Applications and Examples of Multiscale Computer Simulations in Materials Science and Engineering
    Published:
    11 June 2014

    DOI: https://doi.org/10.1007/978-3-319-01905-5_61-1