研究目的
To construct a thermodynamic potential for Ba(ZrxTi1?x)O3 (0 ≤ x ≤ 0.3) solid solutions and carry out a thermodynamic analysis to study phase structures, transition temperatures, and electromechanical properties.
研究成果
The constructed thermodynamic potential for Ba(ZrxTi1?x)O3 solid solutions accurately reproduces known phase structures and their transition temperatures, with good agreement with experimentally measured polarization, dielectric, and piezoelectric constants. The study reveals three phase boundaries at room temperature and suggests that the chemical composition-induced ferroelectric–paraelectric phase boundary has superior electromechanical properties, offering a new way to enhance electromechanical coupling in Ba(ZrxTi1?x)O3 solid solutions.
研究不足
The study does not consider low-temperature quantum mechanical effects due to the lack of corresponding experimental data for fitting thermodynamic potential coefficients. The elastic compliance constants and electrostrictive coefficients data of Ba(ZrxTi1?x)O3 are evaluated from a linear interpolation of the corresponding data of BaTiO3 and BaZrO3, which may introduce uncertainties.
1：Experimental Design and Method Selection:
The study is based on phenomenological Landau–Devonshire theory, using polarization as an order parameter to describe phase transitions in ferroelectrics. The thermodynamic potential energy is expanded in powers of polarization and stress.
2：Sample Selection and Data Sources:
The study uses available experimental data of phase structures, phase transition temperatures, polarization, and dielectric constants from literature for fitting the thermodynamic potential coefficients.
3：List of Experimental Equipment and Materials:
Not explicitly mentioned in the provided text.
4：Experimental Procedures and Operational Workflow:
The thermodynamic potential coefficients are estimated via fitting the available experimental data. The phase structures and electromechanical properties are calculated by minimizing the thermodynamic potential.
5：Data Analysis Methods:
The polarization of ferroelectrics is determined by solving the derivatives of thermodynamic potential with respect to polarization components for zeros. Dielectric and piezoelectric responses are evaluated based on the determined polarization.
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