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Effects of medium range order on propagon thermal conductivity in amorphous silicon

Hashemi, Amirreza and Babaei, Hasan and Lee, Sangyeop (2019) Effects of medium range order on propagon thermal conductivity in amorphous silicon. (Submitted)

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We discuss the dependence of the propagon contribution to thermal conductivity on the medium range order (MRO) in amorphous silicon. Three different amorphous structures with the same size of 3.28 nm were studied. Among these three structures, two structures were constructed with experimentally observed MRO [Treacy and Borisenko, Science. 335, 6071 (2012)] and the other structure is from continuous random network (CRN), which lacks MRO and thus represents a randomized amorphous structure [Barkema and Mousseau, Physical Review B, 62, 8 (2000)]. Using the simulated fluctuation electron microscopy and dihedral angle distribution, we confirm that the first two structures contain MRO in the length scale of 10-20 Å while the CRN structure does not. The transport of propagons in the MRO and CRN structures are compared using the dynamic structural factor calculation and normal mode decomposition of the molecular dynamics simulation data, showing noticeably longer lifetime of propagons in the MRO structures than in the CRN structure. The propagon thermal conductivity in the MRO structures is estimated 50% larger than that in the CRN structure.


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Item Type: Article
Status: Submitted
CreatorsEmailPitt UsernameORCID
Hashemi, Amirrezaamh299@pitt.eduamh299
Babaei, Hasanhasan.babaei@berkeley.eduhasan.babaei
Lee, Sangyeopsylee@pitt.edusylee
Date: 2019
Schools and Programs: Swanson School of Engineering > Computational Modeling and Simulation
Refereed: No
Uncontrolled Keywords: medium range order, amorphous silicon, molecular dynamics, thermal conductivity, propagon
Article Type: Research Article
Date Deposited: 28 Aug 2019 16:25
Last Modified: 28 Aug 2019 16:25


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