Theoretical Prediction and Experimental Realization of Missing Materials
Conference
·
OSTI ID:1087242
Many chemically reasonable inorganic materials are missing from databases or literature. Two possible reasons are: (1) these materials are unstable; (2) they have been simply overlooked. Here we applied Inverse Design approach to systematically screen V-IX-IV group of 45 ternary ABX materials. High-throughput theory revealed 9 hitherto missing stable materials in this family. Combinatorial experiment synthesized one of them TaCoSn and discovered another one TaCo2Sn, the first two reported ternaries in this chemical system. This example illustrates the promise of computationally driven experimental inorganic materials chemistry.
- Research Organization:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Organization:
- USDOE Office of Energy Efficiency and Renewable Energy Solar Energy Technologies Program
- DOE Contract Number:
- AC36-08GO28308
- OSTI ID:
- 1087242
- Resource Relation:
- Conference: American Chemical Society. Abstracts of Papers of the 245th ACS National Meeting, 7-11 April 2013, New Orleans, Louisiana; Related Information: Abstract No. INOR-716
- Country of Publication:
- United States
- Language:
- English
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