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Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning
Author(s) -
Collins Christopher M.,
Daniels Luke M.,
Gibson Quinn,
Gaultois Michael W.,
Moran Michael,
Feetham Richard,
Pitcher Michael J.,
Dyer Matthew S.,
Delacotte Charlene,
Zanella Marco,
Murray Claire A.,
Glodan Gyorgyi,
Pérez Olivier,
Pelloquin Denis,
Manning Troy D.,
Alaria Jonathan,
Darling George R.,
Claridge John B.,
Rosseinsky Matthew J.
Publication year - 2021
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.202102073
Subject(s) - thermal conductivity , metastability , ferroelectricity , materials science , aperiodic graph , lattice (music) , phonon , oxide , crystal structure , anharmonicity , chemical physics , condensed matter physics , chemistry , crystallography , physics , optoelectronics , composite material , dielectric , mathematics , organic chemistry , combinatorics , acoustics , metallurgy
Abstract We report the aperiodic titanate Ba 10 Y 6 Ti 4 O 27 with a room‐temperature thermal conductivity that equals the lowest reported for an oxide. The structure is characterised by discontinuous occupancy modulation of each of the sites and can be considered as a quasicrystal. The resulting localisation of lattice vibrations suppresses phonon transport of heat. This new lead material for low‐thermal‐conductivity oxides is metastable and located within a quaternary phase field that has been previously explored. Its isolation thus requires a precisely defined synthetic protocol. The necessary narrowing of the search space for experimental investigation was achieved by evaluation of titanate crystal chemistry, prediction of unexplored structural motifs that would favour synthetically accessible new compositions, and assessment of their properties with machine‐learning models.