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Abstract: In this work, we fabricated the (1‐x)BiFeO3‐xBaTiO3+y‰ mol CuO ceramics by the modified thermal quenching technique. The pure perovskite phase was formed and a morphotropic phase boundary (MPB) was observed in the ceramics with x = 0.30‐0.33. The addition of CuO can significantly enhance the density of the BiFeO3‐BaTiO3 material. Importantly, an enhanced piezoelectric constant (d33=165 pC/N), a large electric‐field‐induced strain (∆S = 0.54%: peak to peak strain) and a large piezoelectric actuator constant (d33*=449 pm/V) together with a high Curie temperature (TC) of 503°C were observed in the ceramics with x = 0.30 and y = 5. As a result, the enhanced piezoelectricity and large electric‐field‐induced strain could significantly stimulate further researches in BFO‐based ceramics. [ABSTRACT FROM AUTHOR]

Using the first‐principles approaches, we obtain a phase diagram of AgNbO3 as a function of in‐plane epitaxial strain, and two phase transitions (from Pm to Cm and from Cm to Amm2) were found throughout the whole range of strain. In particular, our study shows that the antiferrodistortion (AFD) is misfit‐dependent. Our results indicate that compressive in‐plane lattice strain can enhance the AFD instability of AgNbO3, which originates from the stronger coupling between the out‐of‐plane lattice strain and AFD than coupling with in‐plane lattice strain. In order to overcome the overestimation of rotational angle caused by the underestimation of lattice parameters, we construct a Gibbs free energy under a certain external pressure to obtain a reasonable angle, which is about 8.39°. We expect our results may offer some insights for designing and fabricating AgNbO3 thin films with excellent antiferroelectric properties by using compressive strain engineering. [ABSTRACT FROM AUTHOR]

Lead‐based antiferroelectric (AFE) ceramics have attracted increasing interest in pulse power systems owing to their high‐energy storage and power densities. However, the single AFE–ferroelectric (FE) phase transition in conventional AFE materials usually leads to premature polarization saturation and low breakdown strength, which are disadvantageous to energy storage performance. In this study, high energy storage performance was achieved in Pb0.94−xLa0.04Cax[Nb0.02(Zr0.99Ti0.01)0.975]O3 (PLCNZT) AFE ceramics by constructing electric‐field‐induced multiple phase transitions. A maximum recoverable energy storage density of 12.15 J/cm3 and a high energy efficiency of 85.4% were obtained for the PLCNZT ceramic with x = 0.03 at 420 kV/cm. These excellent properties are attributed to the AFE–FE Ⅰ‐FE Ⅱ multiple phase transitions induced by Ca2+ doping, which effectively enhances the breakdown strength. This result indicates that field‐induced multiple phase transitions significantly improve the energy storage of AFE materials. [ABSTRACT FROM AUTHOR]

Bismuth sodium titanate (BNT)‐based lead‐free piezoceramics are promising for replacing lead‐based piezoceramics in piezoelectric actuators due to their large strains. However, achieving low‐hysteresis large‐strain BNT‐based ceramics over a broad temperature range is challenging, owing to the complexity of the composition design and phase transformation. Herein, a lead‐free relaxor‐ferroelectric (1−x)Bi0.47Na0.47Ba0.06TiO3‐xK0.47Na0.47Li0.06Nb0.99Sb0.01O2.99 system (BNBT‐KNLNS) near the morphotropic phase boundary (MPB), achieved by phase‐field simulations and rational composition design (i.e., BNBT with the MPB as the base and the ferroelectric phase of KNLNS as the dopant) is reported. This ceramic exhibits large strains (0.32–0.51%) and low strain hysteresis (11.1–59.9%) over a wide temperature range (25–125 °C), outperforming many state‐of‐the‐art lead‐free piezoceramics. A small fraction of ferroelectric states embedded in the relaxor matrix is experimentally observed, where these states act as seeds, facilitating the reversible relaxor‐to‐ferroelectric transition. In addition, the MPB composition with low energy barriers yields large strain responses, owing to the easy polarization reversal and extension. Consequently, low‐hysteresis large strains are obtained over a broad temperature range. This work provides a novel design route for discovering high‐performance piezoceramics for actuator applications. [ABSTRACT FROM AUTHOR]

Barocaloric effects in a layered hybrid organic–inorganic compound, (C10H21NH3)2MnCl4, that are reversible and colossal under pressure changes below 0.1 GPa are reported. This barocaloric performance originates in a phase transition characterized by different features: A strong disordering of the organic chains, a very large volume change, a very large sensitivity of the transition temperature to pressure and a small hysteresis. The obtained values are unprecedented among solid‐state cooling materials at such low pressure changes and demonstrate that colossal effects can be obtained in compounds other than plastic crystals. The temperature‐pressure phase diagram displays a triple point indicating enantiotropy at high pressure. [ABSTRACT FROM AUTHOR]

One of the key problems in the existing lead‐free piezoelectrics lies in how to further boost their dynamic piezoelectric responses, i.e., electrostrain and dynamic piezoelectric constants, in an effective and facile manner, making them comparable to those of widely used lead‐based counterparts. In this work, a new strategy is developed to largely improve the dynamic piezoelectric properties of lead‐free ferroelectrics using phase field simulations by combining the relaxor/ferroelectric crossover rendering potentially reversible electrostrain and the morphotropic phase boundary (MPB) providing easy paths of ferroelectric polarization rotations. Following the guidance of simulation results, Mn‐doped (Bi0.5Na0.5)TiO3–BaTiO3 lead‐free piezoelectric ceramics with relaxor/MPB crossover are synthesized. A large reversible electrostrain (Smax) of 0.55% with a promising piezoelectric constant d33* (Smax/Emax) of 917 pm V–1 at the designed relaxor/MPB crossover is obtained, outperforming almost all practical lead‐free counterparts when taking both electrostrain and dynamic piezoelectric constants into consideration. The strategy of utilizing relaxor/MPB crossover provides a new route for enhancing the dynamic piezoelectric responses in lead‐free ferroelectric perovskites. [ABSTRACT FROM AUTHOR]

Piezocatalysis, converting mechanical vibration into chemical energy, has emerged as a promising candidate for water‐splitting technology. However, the efficiency of the hydrogen production is quite limited. We herein report well‐defined 10 nm BaTiO3 nanoparticles (NPs) characterized by a large electro‐mechanical coefficient which induces a high piezoelectric effect. Atomic‐resolution high angle annular dark field scanning transmission electron microscopy (HAADF‐STEM) and scanning probe microscopy (SPM) suggests that piezoelectric BaTiO3 NPs display a coexistence of multiple phases with low energy barriers and polarization anisotropy which results in a high electro‐mechanical coefficient. Landau free energy modeling also confirms that the greatly reduced polarization anisotropy facilitates polarization rotation. Employing the high piezoelectric properties of BaTiO3 NPs, we demonstrate an overall water‐splitting process with the highest hydrogen production efficiency hitherto reported, with a H2 production rate of 655 μmol g−1 h−1, which could rival excellent photocatalysis system. This study highlights the potential of piezoelectric catalysis for overall water splitting. [ABSTRACT FROM AUTHOR]

Piezocatalysis, converting mechanical vibration into chemical energy, has emerged as a promising candidate for water‐splitting technology. However, the efficiency of the hydrogen production is quite limited. We herein report well‐defined 10 nm BaTiO3 nanoparticles (NPs) characterized by a large electro‐mechanical coefficient which induces a high piezoelectric effect. Atomic‐resolution high angle annular dark field scanning transmission electron microscopy (HAADF‐STEM) and scanning probe microscopy (SPM) suggests that piezoelectric BaTiO3 NPs display a coexistence of multiple phases with low energy barriers and polarization anisotropy which results in a high electro‐mechanical coefficient. Landau free energy modeling also confirms that the greatly reduced polarization anisotropy facilitates polarization rotation. Employing the high piezoelectric properties of BaTiO3 NPs, we demonstrate an overall water‐splitting process with the highest hydrogen production efficiency hitherto reported, with a H2 production rate of 655 μmol g−1 h−1, which could rival excellent photocatalysis system. This study highlights the potential of piezoelectric catalysis for overall water splitting. [ABSTRACT FROM AUTHOR]

Keywords: lead-free piezoceramics; morphotropic phase boundaries; phase-field simulations; piezoresponse force microscopy; strain EN lead-free piezoceramics morphotropic phase boundaries phase-field simulations piezoresponse force microscopy strain 1 1 1 08/11/22 20220808 NES 220808 B Lead-Free Piezoceramics b In article number 2202307, Linglong Li, Dong Wang, and Xiaojie Lou, and co-workers report a computationally aided composition design for discovering high-performance lead-free perovskite piezomaterials. Lead-free piezoceramics, morphotropic phase boundaries, phase-field simulations, piezoresponse force microscopy, strain The obtained bismuth sodium titanate-based relaxor-ferroelectric ceramic demonstrates low-hysteresis large strains over a wide range of temperatures, which holds great promise for practical applications of actuator devices operating at room to high temperatures. [Extracted from the article]

Magnetic metal–organic frameworks (MOFs) with a perovskite structure AMX3 are emerging single‐phased multiferroics with different sources of magnetic and electric ordering. However, the atomic mechanism underlying the multiple ferroic coupling is convincingly clarified. In this work, large single crystals of [(CH3)2NH2][Ni(HCOO)3] are synthesized and shown to exhibit a first‐order ferroelectric phase transition at ≈178 K during heating and at ≈151 K during cooling, as confirmed by temperature‐dependent differential scanning calorimetry, Raman scattering, and X‐ray diffraction studies. Resonant ultrasound spectroscopy (RUS) is used to investigate the elastic and anelastic properties between 5 and 300 K. The RUS results show an abrupt disappearance of resonance peaks above the ferroelectric transition point of ≈178 K. This is probably due to the unfreezing of dimethylammonium cation motion which couples with local strain. Small changes in elastic properties associated with two known magnetic transition at ≈35 and ≈15 K, respectively, are indicative of weak magnetoelastic coupling. An apparent peak in acoustic loss accompanying the canted antiferromagnetic ordering (≈35 K) and spin reorientation transition (≈15 K) is attributed to dynamical magnetoelastic coupling on the RUS time scale of ≈10−6 s. In comparison with the same MOF structures containing Mn2+ and Co2+, the smaller Ni2+ ions effectively generate an internal chemical pressure and induce a compressed ion force on the anion frameworks. This study opens up a new landscape to explore possibilities for ferroic‐order coupling in molecular MOFs. A type‐I multiferroic phase of [(CH3)2NH2][Ni(HCOO)3] creates significant elastic and anelastic anomalies associated with the ferroelectric and magnetic ordering transition. The overlapping strains, from separated ferroic ordering parameters, could provide a mechanism for strong magnetoelectric properties in nickel‐based molecular multiferroics. [ABSTRACT FROM AUTHOR]