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Rational design of inorganic dielectric materials with expected permittivity.

Xie C, Oganov AR, Dong D, Liu N, Li D, Debela TT - Sci Rep (2015)

Bottom Line: It is found that functional structure blocks (FSBs) are helpful in rational design of inorganic dielectrics with expected permittivity.To achieve this, coordination polyhedra are parameterized as FSBs and a simple empirical model to evaluate permittivity based on these FSB parameters is proposed.Using this model, a wide range of examples including ferroelectric, high/low permittivity materials are discussed, resulting in several candidate materials for experimental follow-up.

View Article: PubMed Central - PubMed

Affiliation: International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, P.R. China.

ABSTRACT
Techniques for rapid design of dielectric materials with appropriate permittivity for many important technological applications are urgently needed. It is found that functional structure blocks (FSBs) are helpful in rational design of inorganic dielectrics with expected permittivity. To achieve this, coordination polyhedra are parameterized as FSBs and a simple empirical model to evaluate permittivity based on these FSB parameters is proposed. Using this model, a wide range of examples including ferroelectric, high/low permittivity materials are discussed, resulting in several candidate materials for experimental follow-up.

No MeSH data available.


Characteristic parameters α and η.Comparison between characteristic parameters α (in Å3) and η (in Å3) of many MgO, Al2O3, and SiO2 phases calculated from DFPT and those derived from optimal αi and ηi values reported for coordination polyhedron i.
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f1: Characteristic parameters α and η.Comparison between characteristic parameters α (in Å3) and η (in Å3) of many MgO, Al2O3, and SiO2 phases calculated from DFPT and those derived from optimal αi and ηi values reported for coordination polyhedron i.

Mentions: In Fig. 1, and values of MgO, Al2O3, and SiO2 compounds given by our model are compared to those calculated from DFPT approach, with quite good agreement for most of the structures. In particular, values obtained in our model agree very well with those computed by the DFPT approach, with an average relative error as low as 1.5%. Although a few values have error higher than 10%, it can be concluded that our values of MgO4, MgO6, AlO4, AlO5, AlO6, SiO4, and SiO6 coordination polyhedra are reliable.


Rational design of inorganic dielectric materials with expected permittivity.

Xie C, Oganov AR, Dong D, Liu N, Li D, Debela TT - Sci Rep (2015)

Characteristic parameters α and η.Comparison between characteristic parameters α (in Å3) and η (in Å3) of many MgO, Al2O3, and SiO2 phases calculated from DFPT and those derived from optimal αi and ηi values reported for coordination polyhedron i.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4663754&req=5

f1: Characteristic parameters α and η.Comparison between characteristic parameters α (in Å3) and η (in Å3) of many MgO, Al2O3, and SiO2 phases calculated from DFPT and those derived from optimal αi and ηi values reported for coordination polyhedron i.
Mentions: In Fig. 1, and values of MgO, Al2O3, and SiO2 compounds given by our model are compared to those calculated from DFPT approach, with quite good agreement for most of the structures. In particular, values obtained in our model agree very well with those computed by the DFPT approach, with an average relative error as low as 1.5%. Although a few values have error higher than 10%, it can be concluded that our values of MgO4, MgO6, AlO4, AlO5, AlO6, SiO4, and SiO6 coordination polyhedra are reliable.

Bottom Line: It is found that functional structure blocks (FSBs) are helpful in rational design of inorganic dielectrics with expected permittivity.To achieve this, coordination polyhedra are parameterized as FSBs and a simple empirical model to evaluate permittivity based on these FSB parameters is proposed.Using this model, a wide range of examples including ferroelectric, high/low permittivity materials are discussed, resulting in several candidate materials for experimental follow-up.

View Article: PubMed Central - PubMed

Affiliation: International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, P.R. China.

ABSTRACT
Techniques for rapid design of dielectric materials with appropriate permittivity for many important technological applications are urgently needed. It is found that functional structure blocks (FSBs) are helpful in rational design of inorganic dielectrics with expected permittivity. To achieve this, coordination polyhedra are parameterized as FSBs and a simple empirical model to evaluate permittivity based on these FSB parameters is proposed. Using this model, a wide range of examples including ferroelectric, high/low permittivity materials are discussed, resulting in several candidate materials for experimental follow-up.

No MeSH data available.