Reliable force field potential for modelling thermal transport in AlN

被引：1

作者：

Fernbach, Simon ^{[1
]}

Kraker, Elke ^{[1
]}

Zojer, Egbert ^{[2
]}

Bedoya-Martinez, Natalia ^{[3
]}

机构：

[1] Mat Ctr Leoben, Microelect, Leoben, Austria

[2] Graz Univ Technol, Inst Solid State Phys, Graz, Austria

[3] Mat Ctr Leoben, Simulat, Leoben, Austria

来源：

2022 28TH INTERNATIONAL WORKSHOP ON THERMAL INVESTIGATIONS OF ICS AND SYSTEMS (THERMINIC 2022) | 2022年

关键词：

molecular dynamics; thermal transport; AlN; force field potential; MOLECULAR-DYNAMICS; CONDUCTIVITY; EQUATION; SOLVER;

D O I：

10.1109/THERMINIC57263.2022.9950668

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

A Stillinger-Weber type force field potential (FFP) is parametrized to describe the thermal transport-related properties of AlN. 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-Gruneisen 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 AlN compared to other FFPs reported in the literature.

引用

页数：4

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