Materials Discovery: Informatic Strategies for Optical Materials
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.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 947930
- Report Number(s):
- PNNL-SA-56258; TRN: US200905%%315
- Resource Relation:
- Conference: Proceedings of the SPIE: Laser-Induced Damage in Optical Material, 6403:Art No. 64032A
- Country of Publication:
- United States
- Language:
- English
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