| 1 | A thermodynamic potential for barium zirconate titanate solid solutions显示文摘Barium zirconate titanate[Ba(ZrxTi_(1−x))O_(3)]solid solutions are promising lead-free ferroelectric materials that have received substantial interest.Thermodynamic analysis based on phenomenological Landau–Devonshire theory is a powerful method for theoretical investigation of ferroelectric materials,but cannot be applied to Ba(ZrxTi1−x)O3 because there is no thermodynamic potential.In this paper,a thermodynamic potential for Ba(ZrxTi_(1−x))O_(3)(0≤x≤0.3)solid solutions is constructed,and then a thermodynamic analysis carried out.The results accurately reproduce known phase structures and their transition temperatures,with good agreement with experimentally measured polarization,dielectric,and piezoelectric constants.It is found that Ba(ZrxTi_(1−x))O_(3) solid solutions at room temperature have three phase boundaries,including a tetragonal–orthorhombic phase boundary at x=0.013,an orthorhombic–rhombohedral phase boundary at x=0.0798,and a rhombohedral–paraelectric phase boundary at x=0.2135.The results also indicate that the chemical composition-induced ferroelectric–paraelectric phase boundary has superior electromechanical properties,suggesting a new way to enhance electromechanical coupling in Ba(ZrxTi_(1−x))O_(3) solid solutions. | Jinlin Peng Dongliang Shan Yunya Liu Kai Pan Chihou Lei Ningbo He Zhenyu Zhang Qiong Yang | 2018 | npj Computational Materials2018，，1： | 3 |
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