Unified interatomic potential for zircon, zirconia and silica systems
Unified interatomic potential for zircon, zirconia and silica systems
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锆石、氧化锆和二氧化硅系统的统一原子间势
DOI：
10.1039/b902767j
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发表时间：
2009
影响因子：
--
通讯作者：
W. J. Weber
中科院分区：
文献类型：
--
作者：
Jianguo. Yu;R. Devanathan;W. J. Weber
我们报告了基于SIO2的BKS潜力成功的ZRSIO4，ZRO2和SIO2的结构和机械性能模型的统一力场的发展（Van Beest等，Phys。Phys。Rev.Lett。 ，1990，64，1955）。热膨胀，相对稳定性和相变特性与实验数据和DFT计算一致。锆石到瑞德过渡压力为6.7 GPA。锆石的非晶化导致体积膨胀为11％，大量模量减少60％。在无定形ZRSIO4中观察到Si聚合和ZR不相当，并且在晶体ZRSIO4中由10 KEV ZR后坐力产生的损伤中观察到。无定形ZRSIO4中存储的能量的上限为140 kJ/mol。
We report the development of a unified force field with high transferability and reliability to model both structures and mechanical properties of ZrSiO4, ZrO2 and SiO2 based on the success of the BKS potential for SiO2 (van Beest et al., Phys. Rev. Lett., 1990, 64, 1955). The thermal expansion, relative stability and phase transition properties are consistent with experimental data and DFT calculations. The zircon to reidite transition pressure is 6.7 GPa. Amorphization of zircon results in volume expansion of 11% and decrease in the bulk modulus of 60%. Si polymerization and Zr under-coordination were observed in amorphous ZrSiO4 and in the damage produced by a 10 keV Zr recoil in crystalline ZrSiO4. The upper limit of stored energy in amorphous ZrSiO4 is 140 kJ/mol.