Theoretical estimation of dielectric loss of oxide glasses using non‐equilibrium molecular dynamics simulations
Theoretical estimation of dielectric loss of oxide glasses using non‐equilibrium molecular dynamics simulations
复制标题
使用非平衡分子动力学模拟理论估计氧化物玻璃的介电损耗
DOI：
10.1111/jace.18411
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发表时间：
2022
影响因子：
3.9
通讯作者：
J. Matsui
中科院分区：
文献类型：
--
作者：
S. Urata;H. Hijiya;Kazuhiko Niwano;J. Matsui
为了从理论上探索具有足够低的介电损耗的非晶材料，这对于下一代通信设备至关重要，使用碱性硅酸盐玻璃模型研究了采用外部交变电场的非平衡分子动力学模拟的适用性。在该方法中，介电损耗直接被评估为来自所施加的电场的偶极矩的相移。这种方法使我们能够评估介电损耗在一个宽的频率范围从1 GHz到10 THz。据观察，介电损耗达到其最大值在几个太赫兹。模拟方法被发现定性再现碱含量和碱类型对介电损耗的影响。此外，它合理地再现了混合碱对介电损耗的影响，这是在我们的实验中观察到的钠和/或钾硅酸盐玻璃。因此，发现碱性混合可降低介电损耗。
To theoretically explore amorphous materials with a sufficiently low dielectric loss, which are essential for next‐generation communication devices, the applicability of a nonequilibrium molecular dynamics simulation employing an external alternating electric field was examined using alkaline silicate glass models. In this method, the dielectric loss is directly evaluated as the phase shift of the dipole moment from the applied electric field. This method enabled us to evaluate the dielectric loss in a wide frequency range from 1 GHz to 10 THz. It was observed that the dielectric loss reaches its maximum at a few THz. The simulation method was found to qualitatively reproduce the effects of alkaline content and alkaline type on the dielectric loss. Furthermore, it reasonably reproduced the effect of mixed alkalines on the dielectric loss, which was observed in our experiments on sodium and/or potassium silicate glasses. Alkaline mixing was thus found to reduce the dielectric loss.