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Thermal processing and enthalpy storage of a binary amorphous solid: A molecular dynamics study

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Abstract

Using very long molecular dynamics simulations of duration up to a microsecond of physical time, temperature protocols spanning up to five orders of magnitude in time are performed to investigate thermally activated structural relaxation in a model binary amorphous solid. The simulations demonstrate significant local structural excitations (LSE) as a function of increasing temperature and show that enthalpy rather than internal potential energy is primarily responsible for relaxation. At low temperatures these LSE involve atoms whose displacements are smaller than a typical bond length, whereas at higher temperatures approaching that of the glass transition regime, bond-length displacements occur in the form of string-like motion where one atom replaces the position of another. Such thermally activated excitations are observed to mainly involve the smaller atom type. The observed enthalpy changes can be correlated with the level of internal hydrostatic stress homogenization and icosahedral content within the glassy solid.

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ACKNOWLEDGMENTS

The authors thank K. Albe, T. Brink, J. Loeffler, H. Roesner, D. Rodney, and G. Wilde for insightful discussions.

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Authors and Affiliations

  1. Condensed Matter Theory Group, Paul Scherrer Institut, PSI, Villigen, 5232, Switzerland

    Peter M. Derlet

  2. Department of Materials Science and Engineering, University of Illinois at Urbana Champaign, Urbana, Illinois, 61801, USA

    Robert Maaß

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Correspondence to Peter M. Derlet.

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Derlet, P.M., Maaß, R. Thermal processing and enthalpy storage of a binary amorphous solid: A molecular dynamics study. Journal of Materials Research 32, 2668–2679 (2017). https://doi.org/10.1557/jmr.2017.251

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