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Negative thermal expansion coefficient and amorphization in defective 4H-SiC

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Abstract

This paper presents thermal expansion coefficient (TEC) and amorphization in 4H-SiC containing point defects at different concentrations. We considered vacancy defects, interstitial defects, and Frenkel pair defects and investigated the thermomechanical response of the lattice over a wide range of temperatures using classical molecular dynamics simulations. The results show that 4H-SiC with vacancy defects exhibits a negative TEC above a critical defect density of around 9% (irrespective of the temperature). With interstitial defects, it exhibits a positive TEC (regardless of the defect density), and with Frenkel pair defects it shows a transition from positive TEC to negative TEC for a defect density greater than 8%. The coupling between temperature-induced expansion and defect-introduced stress in the lattice forms the mechanistic basis for the observed variation in TEC. Furthermore, the specific heat decreases rapidly with an increase in defect density at room temperature, with the highest sensitivity of the lattice observed for the Frenkel pair defects followed by interstitial defects and then by vacancy defects. These findings highlight the critical implications of defects on thermal expansion behavior of 4H-SiC with applications in radiation environments.

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Author notes

  1. Christopher A. Grome

    Present address: National Security Engineering Division, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA

  2. Zubaer Hossain

    Present address: Department of Mechanical Engineering, Texas A &M University, College Station, TX, 77845, USA

Authors and Affiliations

  1. Laboratory of Mechanics & Physics of Heterogeneous Materials, Mechanical Engineering Department, University of Delaware, Newark, Delaware, 19716, USA

    Christopher A. Grome & Zubaer Hossain

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  1. Christopher A. Grome
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Contributions

All authors contributed to the design and conception of this study. The following are contribution designations. Investigation: Christopher A. Grome; data curation: Christopher A. Grome; tool kit creation: Christopher A. Grome; validation: Christopher A. Grome and Zubaer Hossain; formal analysis: Christopher A. Grome and Zubaer Hossain; writing original draft preparation: Christopher A. Grome; writing review editing: Christopher A. Grome and Zubaer Hossain; visualization: Zubaer Hossain; supervision: Zubaer Hossain; conceptualization: Zubaer Hossain and Christopher A. Grome; methodology: Zubaer Hossain; resources: Zubaer Hossain. All authors have read and approved the final version of this manuscript.

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Correspondence to Christopher A. Grome.

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Grome, C.A., Hossain, Z. Negative thermal expansion coefficient and amorphization in defective 4H-SiC. Appl. Phys. A 130, 750 (2024). https://doi.org/10.1007/s00339-024-07809-9

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