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Phase transitions, lattice dynamics, thermal transport, and thermodynamic properties of Mg2V2O7 from experiments and first-principle calculations
Journal of Magnesium and Alloys ( IF 17.6 ) Pub Date : 2024-01-23 , DOI: 10.1016/j.jma.2023.11.013
Guishang Pei , Xin Jin , Mengjiao Jiao , Zhuoyang Li , Dapeng Zhong , Junyi Xiang , Ruixiang Zhu , Rui Wang , Yuntao Xin , Xuewei Lv

Mg2V2O7 is the most promising candidate for low-temperature co-fired ceramic (LTCC) multilayer devices. Selecting the appropriate precursors strongly requires reliable thermodynamic properties to be defined accurately. In this study, the structural parameters of the Mg2V2O7 at ambient temperature indicate that it is crystallized in space group of P21/c. Notably, Mg2V2O7 has low lattice thermal conductivity (kL) of 4.77, 5.12, and 4.52 W/mK, along the a, b, and c axes, respectively, which originates from the large phonon scattering rate and low phonon group velocity. The α-Mg2V2O7↔β-Mg2V2O7 and β-Mg2V2O7↔γ-Mg2V2O7 polymorphic transitions occur at 743°C and 908°C with enthalpy change of 1.82±0.04 kJ/mol and 1.51±0.04 kJ/mol, respectively. The endothermic effect at 1083°C with an enthalpy change of 26.54±0.26 kJ/mol is related to the congruent melting of γ-Mg2V2O7. In addition, the molar heat capacity of Mg2V2O7 was measured utilizing drop calorimetry at high temperatures. The measured thermodynamic properties were then applied to select precursors for preparing Mg2V2O7 via a solid-state reaction, indicating that the V2O5 and Mg(OH)2 precursors are strongly recommended due to their thermodynamic superiority.



中文翻译:

通过实验和第一性原理计算得出 Mg2V2O7 的相变、晶格动力学、热传输和热力学性质

Mg 2 V 2 O 7是低温共烧陶瓷(LTCC)多层器件最有前途的候选材料。选择合适的前体强烈需要准确定义可靠的热力学性质。本研究中,常温下Mg 2 V 2 O 7的结构参数表明其在P 2 1 /c空间群中结晶。值得注意的是,Mg 2 V 2 O 7沿a、bc轴具有低晶格热导率( k L ),分别为4.77、5.12和4.52 W/mK ,这源于大的声子散射率和低的声子散射率。声子群速度。α-Mg 2 V 2 O 7 ↔β-Mg 2 V 2 O 7和 β-Mg 2 V 2 O 7 ↔γ-Mg 2 V 2 O 7多晶型转变发生在 743°C 和 908°C 并伴有焓变分别为1.82±0.04 kJ/mol和1.51±0.04 kJ/mol。1083℃的吸热效应和26.54±0.26 kJ/mol的焓变与γ-Mg 2 V 2 O 7的同成分熔化有关。另外,利用滴热法在高温下测量Mg 2 V 2 O 7的摩尔热容。然后将测量的热力学性质应用于通过固态反应制备Mg 2 V 2 O 7的选择前驱体,表明V 2 O 5和Mg(OH) 2前驱体由于其热力学优越性而被强烈推荐。

更新日期:2024-01-25
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