TY - GEN
T1 - Symmetry-adapted distortion modes as descriptors for materials informatics
AU - Balachandran, Prasanna V.
AU - Benedek, Nicole A.
AU - Rondinelli, James M.
N1 - Funding Information:
P.V.B. acknowledges funding support from the Los Alamos National Laboratory (LANL) Laboratory Directed Research and Development (LDRD) DR (#20140013DR) on Materials Informatics. J.M.R. acknowledges funding support from the NSF (DMR-1454688).
Publisher Copyright:
© Springer International Publishing Switzerland 2016.
PY - 2015
Y1 - 2015
N2 - In this paper, we explore the application of symmetry-mode analysis for establishing structure-property relationships. The approach involves describing a distorted (low-symmetry) structure as arising from a (high-symmetry) parent structure with one or more static symmetry-breaking structural distortions. The analysis utilizes crystal structure data of parent and distorted phase as input and decomposes the distorted structure in terms of symmetry-adapted distortion-modes. These distortionmodes serves as the descriptors for materials informatics.We illustrate the potential impact of these descriptors using perovskite nickelates as an example and show that it provides a useful construct beyond the traditional tolerance factor paradigm found in perovskites to understand the atomic scale origin of physical properties, specifically how unit cell level modifications correlate with macroscopic functionality.
AB - In this paper, we explore the application of symmetry-mode analysis for establishing structure-property relationships. The approach involves describing a distorted (low-symmetry) structure as arising from a (high-symmetry) parent structure with one or more static symmetry-breaking structural distortions. The analysis utilizes crystal structure data of parent and distorted phase as input and decomposes the distorted structure in terms of symmetry-adapted distortion-modes. These distortionmodes serves as the descriptors for materials informatics.We illustrate the potential impact of these descriptors using perovskite nickelates as an example and show that it provides a useful construct beyond the traditional tolerance factor paradigm found in perovskites to understand the atomic scale origin of physical properties, specifically how unit cell level modifications correlate with macroscopic functionality.
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U2 - 10.1007/978-3-319-23871-5_11
DO - 10.1007/978-3-319-23871-5_11
M3 - Conference contribution
AN - SCOPUS:84952663799
SN - 9783319238708
T3 - Springer Series in Materials Science
SP - 213
EP - 222
BT - Information Science for Materials Discovery and Design
A2 - Lookman, Turab
A2 - Rajan, Krishna
A2 - Alexander, Francis J.
PB - Springer Verlag
T2 - International Conference on Information Science for Materials Discovery and Design, 2014
Y2 - 4 February 2014 through 7 February 2014
ER -