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

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...

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Bibliographic Details
Published in:Journal of materials research 2017-07, Vol.32 (14), p.2668-2679
Main Authors: Derlet, Peter M., Maaß, Robert
Format: Article
Language:English
Subjects:
Amorphous structure
Applied and Technical Physics
Biomaterials
Chemical bonds
Computer simulation
Ductility
Electrons
Energy
Enthalpy
Glass
High temperature
Icosahedral phase
Inorganic Chemistry
Invited Paper
Invited Papers
Load
Materials Engineering
Materials research
Materials Science
Molecular dynamics
Molecular structure
Nanotechnology
Potential energy
Pressure distribution
R&D
Research & development
Simulation
Stress relaxation
Studies
Temperature
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Description
Summary: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.
ISSN:0884-2914
2044-5326
DOI:10.1557/jmr.2017.251