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

^*Korrespondierende/r Autor/-in für diese Arbeit

Publikation: Beitrag in Buch/Bericht/Konferenzband › Beitrag in einem Konferenzband › Begutachtung

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.

Originalsprache	englisch
Titel	THERMINIC 2022 - 28th International Workshop on Thermal Investigations of ICs and Systems, Proceedings
Herausgeber (Verlag)	Institute of Electrical and Electronics Engineers
ISBN (elektronisch)	9781665492294
DOIs	https://doi.org/10.1109/THERMINIC57263.2022.9950668
Publikationsstatus	Veröffentlicht - 2022
Veranstaltung	28th International Workshop on Thermal Investigations of ICs and Systems: THERMINIC 2022 - Dublin, Irland Dauer: 28 Sept. 2022 → 30 Sept. 2022

Konferenz

Konferenz	28th International Workshop on Thermal Investigations of ICs and Systems
Kurztitel	THERMINIC 2022
Land/Gebiet	Irland
Ort	Dublin
Zeitraum	28/09/22 → 30/09/22

ASJC Scopus subject areas

Fließ- und Transferprozesse von Flüssigkeiten
Energieanlagenbau und Kraftwerkstechnik
Elektrotechnik und Elektronik
Elektronische, optische und magnetische Materialien
Modellierung und Simulation
Numerische Mathematik

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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.

Publikation: Beitrag in Buch/Bericht/Konferenzband › Beitrag in einem Konferenzband › Begutachtung

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, Irland, 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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T1 - Reliable force field potential for modelling thermal transport in AlN

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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U2 - 10.1109/THERMINIC57263.2022.9950668

DO - 10.1109/THERMINIC57263.2022.9950668

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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ASJC Scopus subject areas

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