Reliable force field potential for modelling thermal transport in AlN

Simon Fernbach; Elke Kraker; Egbert Zojer; Natalia Bedoya-Martinez

doi:10.1109/THERMINIC57263.2022.9950668

Reliable force field potential for modelling thermal transport in AlN

Simon Fernbach^*, Elke Kraker, Egbert Zojer, Natalia Bedoya-Martinez

^*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceeding › Conference paper › peer-review

Abstract

A Stillinger-Weber type force field potential (FFP) is parametrized to describe the thermal transport-related properties of AIN. The FFP was fitted to ab-initio data for structural and vibrational properties, such as the lattice and elastic constants as well as the phonon band structure and mode-Grüneisen parameters. For all fitted quantities the resulting FFP yields results in good agreement with the ab-initio data. Moreover, it provides a better description of the bulk thermal conductivity of AIN compared to other FFPs reported in the literature.

Original language	English
Title of host publication	THERMINIC 2022 - 28th International Workshop on Thermal Investigations of ICs and Systems, Proceedings
Publisher	Institute of Electrical and Electronics Engineers
ISBN (Electronic)	9781665492294
DOIs	https://doi.org/10.1109/THERMINIC57263.2022.9950668
Publication status	Published - 2022
Event	28th International Workshop on Thermal Investigations of ICs and Systems: THERMINIC 2022 - Dublin, Ireland Duration: 28 Sept 2022 → 30 Sept 2022

Conference

Conference	28th International Workshop on Thermal Investigations of ICs and Systems
Abbreviated title	THERMINIC 2022
Country/Territory	Ireland
City	Dublin
Period	28/09/22 → 30/09/22

Keywords

AIN
force field potential
molecular dynamics
thermal transport

ASJC Scopus subject areas

Fluid Flow and Transfer Processes
Energy Engineering and Power Technology
Electrical and Electronic Engineering
Electronic, Optical and Magnetic Materials
Modelling and Simulation
Numerical Analysis

Access to Document

10.1109/THERMINIC57263.2022.9950668

Cite this

Reliable force field potential for modelling thermal transport in AlN. / Fernbach, Simon; Kraker, Elke; Zojer, Egbert et al.
THERMINIC 2022 - 28th International Workshop on Thermal Investigations of ICs and Systems, Proceedings. Institute of Electrical and Electronics Engineers, 2022.

Research output: Chapter in Book/Report/Conference proceeding › Conference paper › peer-review

Fernbach, S, Kraker, E, Zojer, E & Bedoya-Martinez, N 2022, Reliable force field potential for modelling thermal transport in AlN. in THERMINIC 2022 - 28th International Workshop on Thermal Investigations of ICs and Systems, Proceedings. Institute of Electrical and Electronics Engineers, 28th International Workshop on Thermal Investigations of ICs and Systems, Dublin, Ireland, 28/09/22. https://doi.org/10.1109/THERMINIC57263.2022.9950668

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title = "Reliable force field potential for modelling thermal transport in AlN",

abstract = "A Stillinger-Weber type force field potential (FFP) is parametrized to describe the thermal transport-related properties of AIN. The FFP was fitted to ab-initio data for structural and vibrational properties, such as the lattice and elastic constants as well as the phonon band structure and mode-Gr{\"u}neisen parameters. For all fitted quantities the resulting FFP yields results in good agreement with the ab-initio data. Moreover, it provides a better description of the bulk thermal conductivity of AIN compared to other FFPs reported in the literature.",

keywords = "AIN, force field potential, molecular dynamics, thermal transport",

author = "Simon Fernbach and Elke Kraker and Egbert Zojer and Natalia Bedoya-Martinez",

note = "Funding Information: This project has received funding from the ECSEL Joint Undertaking (JU) under grant agreement No 876659. The JU receives support from the European Union{\textquoteright}s Horizon 2020 research and innovation programme and Germany, Austria (BMK-IKT der Zukunft, FFG project no. 877534), Slovakia, Sweden, Finland, Belgium, Italy, Spain, Netherlands, Slovenia, Greece, France, Turkey. Publisher Copyright: {\textcopyright} 2022 IEEE.; 28th International Workshop on Thermal Investigations of ICs and Systems : THERMINIC 2022, THERMINIC 2022 ; Conference date: 28-09-2022 Through 30-09-2022",

year = "2022",

doi = "10.1109/THERMINIC57263.2022.9950668",

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AU - Fernbach, Simon

AU - Kraker, Elke

AU - Zojer, Egbert

AU - Bedoya-Martinez, Natalia

N1 - Funding Information: This project has received funding from the ECSEL Joint Undertaking (JU) under grant agreement No 876659. The JU receives support from the European Union’s Horizon 2020 research and innovation programme and Germany, Austria (BMK-IKT der Zukunft, FFG project no. 877534), Slovakia, Sweden, Finland, Belgium, Italy, Spain, Netherlands, Slovenia, Greece, France, Turkey. Publisher Copyright: © 2022 IEEE.

PY - 2022

Y1 - 2022

N2 - A Stillinger-Weber type force field potential (FFP) is parametrized to describe the thermal transport-related properties of AIN. The FFP was fitted to ab-initio data for structural and vibrational properties, such as the lattice and elastic constants as well as the phonon band structure and mode-Grüneisen parameters. For all fitted quantities the resulting FFP yields results in good agreement with the ab-initio data. Moreover, it provides a better description of the bulk thermal conductivity of AIN compared to other FFPs reported in the literature.

AB - A Stillinger-Weber type force field potential (FFP) is parametrized to describe the thermal transport-related properties of AIN. The FFP was fitted to ab-initio data for structural and vibrational properties, such as the lattice and elastic constants as well as the phonon band structure and mode-Grüneisen parameters. For all fitted quantities the resulting FFP yields results in good agreement with the ab-initio data. Moreover, it provides a better description of the bulk thermal conductivity of AIN compared to other FFPs reported in the literature.

KW - AIN

KW - force field potential

KW - molecular dynamics

KW - thermal transport

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M3 - Conference paper

AN - SCOPUS:85143328493

BT - THERMINIC 2022 - 28th International Workshop on Thermal Investigations of ICs and Systems, Proceedings

PB - Institute of Electrical and Electronics Engineers

T2 - 28th International Workshop on Thermal Investigations of ICs and Systems

Y2 - 28 September 2022 through 30 September 2022

ER -

Reliable force field potential for modelling thermal transport in AlN

Abstract

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Keywords

ASJC Scopus subject areas

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