# Mapping phonon dynamics to thermal transport            <i>via</i>            deep-learning NEMD: AlN/diamond interface engineering for GaN heat dissipation

https://mdr.nims.go.jp/datasets/4e242a51-7098-427d-8320-d4383e8e6cc9

## File

- [new-ITC of AlNC　Liao　R.docx](https://mdr.nims.go.jp/filesets/945d7ab2-e8c6-4b2d-b18f-d3c19a245142/download) ([Detail](https://mdr.nims.go.jp/filesets/945d7ab2-e8c6-4b2d-b18f-d3c19a245142.md))

## Id

4e242a51-7098-427d-8320-d4383e8e6cc9

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-11-04T05:28:20.388590Z

## Updated at

2025-11-05T03:30:04.351485Z

## Published at

2025-11-05T03:24:42.278424Z

## Doi

https://doi.org/10.48505/nims.5851

## First published url

https://doi.org/10.1080/26941112.2025.2561987

## Date published

2025-12-31

## Recorded date published

2025-12-31

## Resource type

journal_article

## Manuscript type

authors_original

## Collection



## Title

- title: |-
    Mapping phonon dynamics to thermal transport
                <i>via</i>
                deep-learning NEMD: AlN/diamond interface engineering for GaN heat dissipation
  title_type: original
  lang: en

## Description

- description: Diamond offers excellent heat sink for high power high-electron-mobility
    transistors based on III-nitrides. However, the GaN/diamond interfaces suffer
    from low thermal conductance due to phonon mismatch. Although AlN interlayers
    can mitigate this issue, processing-induced carbon vacancies and subsurface disorder
    near the AlN/diamond interface recreate a new thermal bottleneck. In this study,
    we employ deep learning-enhanced non-equilibrium molecular dynamics (NEMD) simulations
    to investigate atomic-scale thermal transport across AlN/diamond interfaces, with
    a particular focus on quantifying the impact of carbon vacancies. Results show
    interfacial thermal conductance (ITC) for AlN-Al/C(1 1 1) depends non-monotonically
    on the carbon vacancy concentration. The ITC peaks at 151.7 MW·m−2K−1 at a carbon
    vacancy concentration of 2.4% due to the formation of resonant vibrational states
    that bridge the phonon gap and promote phonon delocalization, enabling efficient
    tunneling across the interface. However, beyond this optimal concentration, vacancy
    clustering induces destructive phonon interference, strong scattering, and severe
    localization effects, leading to a sharp decline in ITC. This work provides a
    pathway for optimizing AlN thermal bridges to achieve low thermal resistance in
    GaN-on-diamond devices through precise control of vacancy concentration and crystallinity.
  description_type: abstract
  lang: und

## Creator

- name: Kongping Wu
  role: author
  orcid: https://orcid.org/0000-0001-5672-7610
- name: Meiyong Liao
  role: author
  orcid: https://orcid.org/0000-0003-1361-4266

## Contact agent



## Publisher

organization: Informa UK Limited

## Managing organization



## Keyword

- subject: Diamond
  schema: not_defined
- subject: thermal conductivity
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by-nc/4.0/

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## Data origin



## Embargo



## Journal

- title: Functional Diamond
  issn: '26941112'
  volume: '5'
  issue: '1'
  article_number: '2561987'

## Conference



## Related item



## Funding

- funder_name: National Supercomputing Center of Tianjin
- identifier: jit-rcyj-202001
  funder_name: the Science Foundation of Jinling Institute of Technology

## Instrument



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## Measurement method



## Specimen



## Chemical composition



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## Fileset

- id: 945d7ab2-e8c6-4b2d-b18f-d3c19a245142
  filename: new-ITC of AlNC　Liao　R.docx
  content_type: application/vnd.openxmlformats-officedocument.wordprocessingml.document
  size: 2351686
  md5: bfab3f49b3d8e2e48d427d34da066614

## Thumbnail

fileset_id: 945d7ab2-e8c6-4b2d-b18f-d3c19a245142
filename: new-ITC of AlNC　Liao　R.docx