Symmetry-adapted distortion modes as descriptors for materials informatics

Prasanna V. Balachandran; Nicole A. Benedek; James M. Rondinelli

doi:10.1007/978-3-319-23871-5_11

Symmetry-adapted distortion modes as descriptors for materials informatics

Prasanna V. Balachandran^*, Nicole A. Benedek, James M. Rondinelli

^*Corresponding author for this work

Materials Science and Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

1 Scopus citations

Abstract

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.

Original language	English (US)
Title of host publication	Information Science for Materials Discovery and Design
Editors	Turab Lookman, Krishna Rajan, Francis J. Alexander
Publisher	Springer Verlag
Pages	213-222
Number of pages	10
ISBN (Print)	9783319238708
DOIs	https://doi.org/10.1007/978-3-319-23871-5_11
State	Published - Jan 1 2015
Event	International Conference on Information Science for Materials Discovery and Design, 2014 - Santa Fe, Mexico Duration: Feb 4 2014 → Feb 7 2014

Publication series

Name	Springer Series in Materials Science
Volume	225
ISSN (Print)	0933-033X

Other

Other	International Conference on Information Science for Materials Discovery and Design, 2014
Country	Mexico
City	Santa Fe
Period	2/4/14 → 2/7/14

ASJC Scopus subject areas

Materials Science(all)

Access to Document

10.1007/978-3-319-23871-5_11

Fingerprint Dive into the research topics of 'Symmetry-adapted distortion modes as descriptors for materials informatics'. Together they form a unique fingerprint.

Cite this

Balachandran, P. V., Benedek, N. A., & Rondinelli, J. M. (2015). Symmetry-adapted distortion modes as descriptors for materials informatics. In T. Lookman, K. Rajan, & F. J. Alexander (Eds.), Information Science for Materials Discovery and Design (pp. 213-222). (Springer Series in Materials Science; Vol. 225). Springer Verlag. https://doi.org/10.1007/978-3-319-23871-5_11

@inproceedings{55baf5009c5e416ebe0c74320716ae15,

title = "Symmetry-adapted distortion modes as descriptors for materials informatics",

abstract = "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.",

author = "Balachandran, {Prasanna V.} and Benedek, {Nicole A.} and Rondinelli, {James M.}",

year = "2015",

month = jan,

day = "1",

doi = "10.1007/978-3-319-23871-5_11",

language = "English (US)",

isbn = "9783319238708",

series = "Springer Series in Materials Science",

publisher = "Springer Verlag",

pages = "213--222",

editor = "Turab Lookman and Krishna Rajan and Alexander, {Francis J.}",

booktitle = "Information Science for Materials Discovery and Design",

address = "Germany",

note = "International Conference on Information Science for Materials Discovery and Design, 2014 ; Conference date: 04-02-2014 Through 07-02-2014",

}

Balachandran, PV, Benedek, NA & Rondinelli, JM 2015, Symmetry-adapted distortion modes as descriptors for materials informatics. in T Lookman, K Rajan & FJ Alexander (eds), Information Science for Materials Discovery and Design. Springer Series in Materials Science, vol. 225, Springer Verlag, pp. 213-222, International Conference on Information Science for Materials Discovery and Design, 2014, Santa Fe, Mexico, 2/4/14. https://doi.org/10.1007/978-3-319-23871-5_11

Symmetry-adapted distortion modes as descriptors for materials informatics. / Balachandran, Prasanna V.; Benedek, Nicole A.; Rondinelli, James M.

Information Science for Materials Discovery and Design. ed. / Turab Lookman; Krishna Rajan; Francis J. Alexander. Springer Verlag, 2015. p. 213-222 (Springer Series in Materials Science; Vol. 225).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

TY - GEN

T1 - Symmetry-adapted distortion modes as descriptors for materials informatics

AU - Balachandran, Prasanna V.

AU - Benedek, Nicole A.

AU - Rondinelli, James M.

PY - 2015/1/1

Y1 - 2015/1/1

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.

UR - http://www.scopus.com/inward/record.url?scp=84952663799&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84952663799&partnerID=8YFLogxK

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 -