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Origins of intrinsic stress in disordered carbon materials: A first-principles study

Yusuke Ando1,*, Hu Li2,3,†, Jianping Zhao2, Masaaki Matsukuma3, Kenji Ishikawa4, and Peter L. G. Ventzek2

  • *Contact author: ando.yusuke.a9@s.mail.nagoya-u.ac.jp
  • †Contact author: hu.li@tel.com
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Phys. Rev. B 113, 134111 – Published 14 April, 2026

DOI: https://doi.org/10.1103/hgt2-8fyw

Abstract

The origin of intrinsic stress in amorphous and structurally disordered carbon films remains a fundamental challenge. Numerous previous studies have focused on deposition parameters and their relationship with stress, resulting in the hypothesis that a high sp3-C fraction is a key factor governing compressive stress. However, the precise role of geometrical parameters in stress generation is still unknown. Here, we show that intrinsic stress is mainly dominated by two geometrical parameters: standardized bond length and density, followed by sp3-C fraction. We found that the high sp3-C fraction independently contributes to tensile stress, contrary to previous experimental results. A data-driven assisted investigation of various amorphous carbon models prepared using first-principles calculations quantitatively revealed the effect of each parameter by isolating their contributions. As a result, a generalized formula is proposed to correlate the intrinsic stress and fundamental structural parameters.

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Phys. Rev. B 113, 134111– Published 14 April, 2026
  • Received 15 September 2025
  • Revised 13 January 2026
  • Accepted 12 March 2026
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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