Fan_Minimal-Tersoff_arXiv.1909.11474.pdf (586.25 kB)

A minimal Tersoff potential for diamond silicon with improved descriptions of elastic and phonon transport properties

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journal contribution
posted on 22.03.2021, 16:32 by Zheyong Fan, Yanzhou Wang, Xiaokun Gu, Ping Qian, Yanjing Su, Tapio Ala-Nissila
Silicon is an important material and many empirical interatomic potentials have been developed for atomistic simulations of it. Among them, the Tersoff potential and its variants are the most popular ones. However, all the existing Tersoff-like potentials fail to reproduce the experimentally measured thermal conductivity of diamond silicon. Here we propose a modified Tersoff potential and develop an efficient open source code called GPUGA (graphics processing units genetic algorithm) based on the genetic algorithm and use it to fit the potential parameters against energy, virial and force data from quantum density functional theory calculations. This potential, which is implemented in the efficient open source GPUMD (graphics processing units molecular dynamics) code, gives significantly improved descriptions of the thermal conductivity and phonon dispersion of diamond silicon as compared to previous Tersoff potentials and at the same time well reproduces the elastic constants. Furthermore, we find that quantum effects on the thermal conductivity of diamond silicon at room temperature are non-negligible but small: Using classical statistics underestimates the thermal conductivity by about 10% as compared to using quantum statistics.

Funding

National Natural Science Foundation of China (NSFC) (No. 11974059)

Academy of Finland Centre of Excellence program QTF (Project 312298)

National Key Research and Development Program of China (2016YFB0700500)

National Natural Science Foundation of China (NSFC) (No. 51706134)

111 project (No. B170003)

History

School

  • Science

Department

  • Mathematical Sciences

Published in

Journal of Physics: Condensed Matter

Volume

32

Issue

13

Publisher

IOP Publishing

Version

NA (Not Applicable or Unknown)

Rights holder

© IOP Publishing

Publisher statement

This is the version of the article before peer review or editing, as submitted by an author to Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it.  The Version of Record is available online at https://doi.org/10.1088/1361-648X/ab5c5f.

Acceptance date

27/11/2019

Publication date

2019-12-27

Copyright date

2019

ISSN

0953-8984

eISSN

1361-648X

Language

en

Depositor

Prof Tapio Ala-Nissila. Deposit date: 18 March 2021

Article number

135901