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

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 ceramics, which possesses the highest piezoelectric d33 of ∼1500pCN−1 among all known piezoelectric ceramics

Chunchun Li; Bin Xu; Dabin Lin; Shujun Zhang; Laurent Bellaiche; Thomas R. Shrout; Fei Li

2020

Scholarcy highlights

  • 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 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
  • 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
  • (c) The lattice parameters, and the polarization components of the PMN-25PT and those with dopants

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