Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials

Carla Verdi; Ferenc Karsai; Peitao Liu; Ryosuke Jinnouchi; Georg Kresse

doi:10.1038/s41524-021-00630-5

Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials

Carla Verdi (Corresponding author)
, Ferenc Karsai
, Peitao Liu
, Ryosuke Jinnouchi
, Georg Kresse

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Article number	156
Number of pages	9
Journal	npj Computational Materials
Volume	7
Issue number	1
DOIs	https://doi.org/10.1038/s41524-021-00630-5
Publication status	Published - 30 Sept 2021

Funding

The computational results presented here have been mainly achieved using the Vienna Scientific Cluster (VSC). This work was supported by the Austrian Science Fund FWF (SFB TACO). P.L. gratefully acknowledges the support of the Advanced Materials Simulation Engineering Tool (AMSET) project, sponsored by the US Naval Nuclear Laboratory (NNL) and directed by Materials Design, Inc.

Austrian Fields of Science 2012

103018 Materials physics
102009 Computer simulation

Keywords

TOTAL-ENERGY CALCULATIONS
MOLECULAR-DYNAMICS
ROOM-TEMPERATURE
SINGLE-CRYSTALS
CONDUCTIVITY
ZRO2

Access to Document

10.1038/s41524-021-00630-5Licence: CC BY 4.0

https://phaidra.univie.ac.at/o:1602659Licence: CC BY 4.0
https://arxiv.org/abs/2109.15002Licence: CC BY 4.0

Cite this

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title = "Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials",

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AU - Karsai, Ferenc

AU - Liu, Peitao

AU - Jinnouchi, Ryosuke

AU - Kresse, Georg

PY - 2021/9/30

Y1 - 2021/9/30

KW - TOTAL-ENERGY CALCULATIONS

KW - MOLECULAR-DYNAMICS

KW - ROOM-TEMPERATURE

KW - SINGLE-CRYSTALS

KW - CONDUCTIVITY

KW - ZRO2

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DO - 10.1038/s41524-021-00630-5

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VL - 7

JO - npj Computational Materials

JF - npj Computational Materials

IS - 1

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ER -

Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials

Funding

Austrian Fields of Science 2012

Keywords

Access to Document

Other files and links

Fingerprint

TACO: Taming Complexity in Materials Modeling

Cite this

Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials

Funding

Austrian Fields of Science 2012

Keywords

Access to Document

Other files and links

Fingerprint

Projects

TACO: Taming Complexity in Materials Modeling

Cite this