Discovery of a low thermal conductivity oxide guided by probe structure prediction and machine learning

DOI: 10.1002/anie.202102073

Authors: Christopher M. Collins (University of Liverpool) , Luke M. Daniels (University of Liverpool) , Quinn Gibson (University of Liverpool) , Michael W. Gaultois (University of Cambridge) , Michael Moran (University of Liverpool) , Richard Feetham (University of Liverpool) , Michael J. Pitcher (University of Liverpool) , Matthew S Dyer (University of Liverpool) , Charlene Delacotte (University of Liverpool) , Marco Zanella (University of Liverpool) , Claire A. Murray (Diamond Light Source) , Gyorgyi Glodan (University of Manchester) , Olivier Perez (ENSICAEN) , Denis Pelloquin (ENSICAEN) , Troy D. Manning (University of Liverpool) , Jonathan Alaria (University of Liverpool) , George R. Darling (University of Liverpool) , John B. Claridge (University of Liverpool) , Matthew J. Rosseinsky (University of Liverpool)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Angewandte Chemie International Edition

State: Published (Approved)
Published: May 2021

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 is achieved by evaluation of titanate crystal chemistry, prediction of unexplored structural motifs that will favour synthetically accessible new compositions and assessment of their properties with machine learning models.

Subject Areas: Materials, Chemistry, Information and Communication Technology


Instruments: I11-High Resolution Powder Diffraction

Other Facilities: POLARIS at ISIS

Added On: 10/05/2021 10:54

Documents:
Angew Chem Int Ed - 2021 - Collins - Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and.pdf

Discipline Tags:

Artificial Intelligence Physical Chemistry Information & Communication Technologies Chemistry Materials Science Inorganic Chemistry

Technical Tags:

Diffraction X-ray Powder Diffraction