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Title: Materials Discovery: Informatic Strategies for Optical Materials

Abstract

Information-based materials discovery offers a structured method to evolve materials signatures based upon their physical properties, and to direct searches using performance-based criteria. In this current paper, we focus on the crystal structure aspects of an optical material and construct an information-based model to determine the proclivity of a particular AB composition to exhibit multiple crystal system behavior. Exploratory data methods used both supervised (support-vector machines) and unsupervised (disorder-reduction and principal-component) classification methods for structural signature development; revealing complementary valid signatures. Examination of the relative contributions of the materials chemistry descriptors within these signatures indicates a strong role for Mendeleev number chemistry which must be balanced against the cationic/anionic radius ratio and electronegativity differences of constituents within the unit cell.

Authors:
; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
947930
Report Number(s):
PNNL-SA-56258
TRN: US200905%%315
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Conference
Resource Relation:
Conference: Proceedings of the SPIE: Laser-Induced Damage in Optical Material, 6403:Art No. 64032A
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CHEMISTRY; CLASSIFICATION; CRYSTAL STRUCTURE; ELECTRONEGATIVITY; PHYSICAL PROPERTIES; Materials selection; crystal structure; materials informatics; optical properties

Citation Formats

Ferris, Kim F., Webb-Robertson, Bobbie-Jo M., and Jones, Dumont M.. Materials Discovery: Informatic Strategies for Optical Materials. United States: N. p., 2007. Web. doi:10.1117/12.719514.
Ferris, Kim F., Webb-Robertson, Bobbie-Jo M., & Jones, Dumont M.. Materials Discovery: Informatic Strategies for Optical Materials. United States. doi:10.1117/12.719514.
Ferris, Kim F., Webb-Robertson, Bobbie-Jo M., and Jones, Dumont M.. Mon . "Materials Discovery: Informatic Strategies for Optical Materials". United States. doi:10.1117/12.719514.
@article{osti_947930,
title = {Materials Discovery: Informatic Strategies for Optical Materials},
author = {Ferris, Kim F. and Webb-Robertson, Bobbie-Jo M. and Jones, Dumont M.},
abstractNote = {Information-based materials discovery offers a structured method to evolve materials signatures based upon their physical properties, and to direct searches using performance-based criteria. In this current paper, we focus on the crystal structure aspects of an optical material and construct an information-based model to determine the proclivity of a particular AB composition to exhibit multiple crystal system behavior. Exploratory data methods used both supervised (support-vector machines) and unsupervised (disorder-reduction and principal-component) classification methods for structural signature development; revealing complementary valid signatures. Examination of the relative contributions of the materials chemistry descriptors within these signatures indicates a strong role for Mendeleev number chemistry which must be balanced against the cationic/anionic radius ratio and electronegativity differences of constituents within the unit cell.},
doi = {10.1117/12.719514},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jan 15 00:00:00 EST 2007},
month = {Mon Jan 15 00:00:00 EST 2007}
}

Conference:
Other availability
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