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High-throughput scr...
High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability
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- Armiento, Rickard, 1976- (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Kozinsky, Boris (författare)
- Research and Technology Center, Robert Bosch LLC, Cambridge, Massachusetts, USA
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- Hautier, Geoffroy (författare)
- Université catholique de Louvain, Belgium
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- Fornari, Marco (författare)
- Central Michigan University, Mount Pleasant, Michigan, USA
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- Ceder, Gerbrand (författare)
- Massachusetts Institute of Technology, Cambridge, USA
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(creator_code:org_t)
- American Physical Society, 2014
- 2014
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 89:13, s. 134103-
- Relaterad länk:
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https://liu.diva-por... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- We screen a large chemical space of perovskite alloys for systems with optimal properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric performance. We start from alloy end points previously identified in a high-throughput computational search. An interpolation scheme is used to estimate the relative energies between different perovskite distortions for alloy compositions with a minimum of computational effort. Suggested alloys are further screened for thermodynamic stability. The screening identifies alloy systems already known to host an MPB and suggests a few others that may be promising candidates for future experiments. Our method of investigation may be extended to other perovskite systems, e.g., (oxy-)nitrides, and provides a useful methodology for any application of high-throughput screening of isovalent alloy systems.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- High-throughput
- DFT
- piezoelectric
- thermodynamic stability
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