Ab initio computations of electronic, mechanical, lattice dynamical and thermal properties of ZrP2O7
Ab initio computations of electronic, mechanical, lattice dynamical and thermal properties of ZrP2O7
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DOI：
10.1016/j.jeurceramsoc.2014.01.003
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发表时间：
2014-07
影响因子：
5.7
通讯作者：
Huimin Xiang;Zhi-hai Feng;Yanchun Zhou
中科院分区：
文献类型：
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作者：
Huimin Xiang;Zhi-hai Feng;Yanchun Zhou
本文系统地进行了ZrP_2O_7的从头计算分析。用密度泛函理论(DFT)计算了ZrP_2O_7的电子、力学、晶格动力学和热学性质。由理论计算得到的晶格常数与实验结果一致。通过对ZrP2O7的电子态密度、电荷密度和电子局域化函数的分析，揭示了异质键的性质，并用声子态密度证实了这一点。我们还首次报道了ZrP2O7的二阶弹性常数和多晶力学性质。根据计算的多晶模数，估算出−-1K−-1的最小热导率为1.15W/m。理论计算结果表明，该材料是一种很有前途的热障涂层和高温粘结材料。
A systematicalab initioanalysis of ZrP2O7is presented in this work. Density functional theory (DFT) computations were performed for the electronic, mechanical, lattice dynamical and thermal properties of ZrP2O7. The lattice constants determined from the theoretical calculation are consistent with the experimental results. Based on the analyses on the electronic density of states, charge density and electron localization function of ZrP2O7, heterogeneous bonding nature is revealed and confirmed by the phonon density of states. We also reported the second-order elastic constants and polycrystalline mechanical properties of ZrP2O7for the first time. According to the calculated polycrystalline moduli, the minimum thermal conductivity of ZrP2O7is estimated to be 1.15 W m−1K−1. Our theoretical results illustrate that ZrP2O7is a promising candidate as thermal barrier coating and high temperature binding material.