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

Grome, Christopher A.; Hossain, Zubaer

doi:10.1007/s00339-024-07809-9

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

Journal Article · Tue Sep 24 00:00:00 EDT 2024 · Applied Physics. A, Materials Science and Processing

DOI:https://doi.org/10.1007/s00339-024-07809-9· OSTI ID:2472987

^[1]; Hossain, Zubaer ^[2]

Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Univ. of Delaware, Newark, DE (United States)
Texas A & M Univ., College Station, TX (United States); Univ. of Delaware, Newark, DE (United States)

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. Finally, these findings highlight the critical implications of defects on thermal expansion behavior of 4H-SiC with applications in radiation environments.

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This content will become publicly available on Wed Sep 24 00:00:00 EDT 2025

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2472987

Report Number(s):: LLNL-JRNL-867011; 1102099

Journal Information:: Applied Physics. A, Materials Science and Processing, Vol. 130, Issue 10; ISSN 0947-8396

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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42 ENGINEERING
displacement damage
silicon carbide
amorphization
thermal expansion coefficient
specific heat capacity
radiation-hardening

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

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