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Atomic-scale origin of ultrahigh piezoelectricity in samarium-doped PMN-PT ceramics

Journal Article


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Abstract


  • Designing high-performance piezoelectric materials based on atomic-scale calculations is highly desired in recent years, following the understanding of the structure-property relationship of state-of-the-art piezoelectric materials. Previous mesoscale simulations showed that local structural heterogeneity plays an important role in the piezoelectric property of ferroelectrics; that is, larger structural heterogeneity leads to higher piezoelectricity. In this Rapid Communication, by combining first-principles calculations and experimental characterizations, we explored the atomic-scale origin of the high piezoelectricity for samarium-doped Pb(Mg1/3Nb2/3)O3-PbTiO3 (PMN-PT) ceramics, which possesses the highest piezoelectric d33 of ∼1500pCN-1 among all known piezoelectric ceramics. The impacts of various dopants on local structure and piezoelectric properties of PMN-PT ceramics were investigated in terms of the effective ionic radius and cation valence. Our results show that A-site dopants with a valence of 3+ are more effective to produce local structural heterogeneity in PMN-PT when compared with the A-site dopants with a valence of 2+, and a smaller dopant size leads to a larger variation of local structure. According to this study, the outstanding piezoelectricity in Sm-doped PMN-PT ceramics is attributed to the fact that Sm3+ is the smallest ions that can entirely go to the A site of PMN-PT rather than the B site. The present work may benefit the design of high-performance piezoelectric materials based on the concept of local structural engineering.

UOW Authors


  •   Li, Chunchun (external author)
  •   Xu, Bin (external author)
  •   Lin, Dabin (external author)
  •   Zhang, Shujun
  •   Bellaiche, Laurent (external author)
  •   Shrout, Thomas R. (external author)
  •   Li, Fei (external author)

Publication Date


  • 2020

Citation


  • Li, C., Xu, B., Lin, D., Zhang, S., Bellaiche, L., Shrout, T. R. & Li, F. (2020). Atomic-scale origin of ultrahigh piezoelectricity in samarium-doped PMN-PT ceramics. Physical Review B, 101 (14), 140102-1-140102-7.

Scopus Eid


  • 2-s2.0-85084919483

Ro Full-text Url


  • https://ro.uow.edu.au/cgi/viewcontent.cgi?article=5222&context=aiimpapers

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/4167

Start Page


  • 140102-1

End Page


  • 140102-7

Volume


  • 101

Issue


  • 14

Place Of Publication


  • United States

Abstract


  • Designing high-performance piezoelectric materials based on atomic-scale calculations is highly desired in recent years, following the understanding of the structure-property relationship of state-of-the-art piezoelectric materials. Previous mesoscale simulations showed that local structural heterogeneity plays an important role in the piezoelectric property of ferroelectrics; that is, larger structural heterogeneity leads to higher piezoelectricity. In this Rapid Communication, by combining first-principles calculations and experimental characterizations, we explored the atomic-scale origin of the high piezoelectricity for samarium-doped Pb(Mg1/3Nb2/3)O3-PbTiO3 (PMN-PT) ceramics, which possesses the highest piezoelectric d33 of ∼1500pCN-1 among all known piezoelectric ceramics. The impacts of various dopants on local structure and piezoelectric properties of PMN-PT ceramics were investigated in terms of the effective ionic radius and cation valence. Our results show that A-site dopants with a valence of 3+ are more effective to produce local structural heterogeneity in PMN-PT when compared with the A-site dopants with a valence of 2+, and a smaller dopant size leads to a larger variation of local structure. According to this study, the outstanding piezoelectricity in Sm-doped PMN-PT ceramics is attributed to the fact that Sm3+ is the smallest ions that can entirely go to the A site of PMN-PT rather than the B site. The present work may benefit the design of high-performance piezoelectric materials based on the concept of local structural engineering.

UOW Authors


  •   Li, Chunchun (external author)
  •   Xu, Bin (external author)
  •   Lin, Dabin (external author)
  •   Zhang, Shujun
  •   Bellaiche, Laurent (external author)
  •   Shrout, Thomas R. (external author)
  •   Li, Fei (external author)

Publication Date


  • 2020

Citation


  • Li, C., Xu, B., Lin, D., Zhang, S., Bellaiche, L., Shrout, T. R. & Li, F. (2020). Atomic-scale origin of ultrahigh piezoelectricity in samarium-doped PMN-PT ceramics. Physical Review B, 101 (14), 140102-1-140102-7.

Scopus Eid


  • 2-s2.0-85084919483

Ro Full-text Url


  • https://ro.uow.edu.au/cgi/viewcontent.cgi?article=5222&context=aiimpapers

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/4167

Start Page


  • 140102-1

End Page


  • 140102-7

Volume


  • 101

Issue


  • 14

Place Of Publication


  • United States