Elasticity in crystals with a high density of local defects : Insights from ultra-soft colloids

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2022
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Gaurav Prakash Shrivasta
Shang-Chun Lin
Kahl, Gerhard
Oettel, Martin
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In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a microscopic basis to include and account for the motion of point defects in an otherwise ordered crystalline structure. We study the elastic properties of a point-defect rich crystal within a first principles theoretical framework derived from the microscopic equations of motion. This framework allows us to make specific predictions pertaining to the mechanical properties that we can validate through deformation experiments performed in molecular dynamics simulations.

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ISO 690GANGULY, Saswati, GAURAV PRAKASH SHRIVASTA, SHANG-CHUN LIN, Johannes M. HÄRING, Rudolf HAUSSMANN, Gerhard KAHL, Martin OETTEL, Matthias FUCHS, 2022. Elasticity in crystals with a high density of local defects : Insights from ultra-soft colloids. In: The Journal of Chemical Physics. American Institute of Physics (AIP). 2022, 156(6), 064501. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/5.0073624
BibTex
@article{Ganguly2022Elast-56545,
  year={2022},
  doi={10.1063/5.0073624},
  title={Elasticity in crystals with a high density of local defects : Insights from ultra-soft colloids},
  number={6},
  volume={156},
  issn={0021-9606},
  journal={The Journal of Chemical Physics},
  author={Ganguly, Saswati and Gaurav Prakash Shrivasta and Shang-Chun Lin and Häring, Johannes M. and Haussmann, Rudolf and Kahl, Gerhard and Oettel, Martin and Fuchs, Matthias},
  note={Article Number: 064501}
}
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