First principles materials design of novel functional oxides
| Autor: | James R. Morris, Valentino R. Cooper, Brian K. Voas, Scott P. Beckman, Craig A. Bridges |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Materials science
Process (engineering) Phase stability materials design and discovery lcsh:QC501-721 Nanotechnology 02 engineering and technology Experimental validation Materials design 021001 nanoscience & nanotechnology Condensed Matter Physics First principles 01 natural sciences Electronic Optical and Magnetic Materials Characterization (materials science) oxide solid solutions Empirical research 0103 physical sciences lcsh:Electricity Ceramics and Composites Biochemical engineering Electrical and Electronic Engineering 010306 general physics 0210 nano-technology |
| Zdroj: | Journal of Advanced Dielectrics, Vol 6, Iss 2, Pp 1650011-1-1650011-9 (2016) |
| ISSN: | 2010-1368 |
| DOI: | 10.1142/S2010135X16500119 |
| Popis: | We review our efforts to develop and implement robust computational approaches for exploring phase stability to facilitate the prediction-to-synthesis process of novel functional oxides. These efforts focus on a synergy between (i) electronic structure calculations for properties predictions, (ii) phenomenological/empirical methods for examining phase stability as related to both phase segregation and temperature-dependent transitions and (iii) experimental validation through synthesis and characterization. We illustrate this philosophy by examining an inaugural study that seeks to discover novel functional oxides with high piezoelectric responses. Our results show progress towards developing a framework through which solid solutions can be studied to predict materials with enhanced properties that can be synthesized and remain active under device relevant conditions. |
| Databáze: | OpenAIRE |
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