Evaluating the relationship between phonon and thermal properties of group IV alloys using molecular dynamics simulation

Motohiro Tomita, M. Ogasawara, T. Terada, Takanobu Watanabe

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

This study examines whether mass or potential disorder is more effective at reducing the thermal conductivity and phonon properties in group IV alloys using molecular dynamics (MD) simulation. In this investigation, virtual atoms were used so that the atomic mass and the interatomic potential could be varied independently. The effects of potential disorder on the thermal conductivity and phonon properties are smaller than those associated with mass disorder. The suppression of thermal conductivity by alloying is attributed only to the effects of mass disorder. In the phonon lifetime calculation, the lifetime of the phonon determined by the scattering due to potential disorder is ten times longer than that due to mass disorder. This difference is so large that the contribution of potential disorder to phonon lifetime is effectively negligible. Thus, a binary interatomic potential is unnecessary to accurately estimate the thermal conductivity of the group IV alloys.

Original languageEnglish
Title of host publicationECS Transactions
EditorsJean-Michel Hartmann, Aaron Thean, Atsushi Ogura, Xiao Gong, David Harame, Matty Caymax, G. Niu, Andreas Schulze, Qizhi Liu, G. Mashi, Seiichi Miyazaki, Andreas Mai, Mikael Osting
PublisherElectrochemical Society Inc.
Pages337-345
Number of pages9
Volume86
Edition7
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - 2018 Jan 1
Event8th Symposium on SiGe, Ge, and Related Compounds: Materials, Processing, and Devices - AiMES 2018, ECS and SMEQ Joint International Meeting - Cancun, Mexico
Duration: 2018 Sep 302018 Oct 4

Other

Other8th Symposium on SiGe, Ge, and Related Compounds: Materials, Processing, and Devices - AiMES 2018, ECS and SMEQ Joint International Meeting
CountryMexico
CityCancun
Period18/9/3018/10/4

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ASJC Scopus subject areas

  • Engineering(all)

Cite this

Tomita, M., Ogasawara, M., Terada, T., & Watanabe, T. (2018). Evaluating the relationship between phonon and thermal properties of group IV alloys using molecular dynamics simulation. In J-M. Hartmann, A. Thean, A. Ogura, X. Gong, D. Harame, M. Caymax, G. Niu, A. Schulze, Q. Liu, G. Mashi, S. Miyazaki, A. Mai, & M. Osting (Eds.), ECS Transactions (7 ed., Vol. 86, pp. 337-345). Electrochemical Society Inc.. https://doi.org/10.1149/08607.0337ecst