Cation doping and oxygen diffusion in zirconia: a combined atomistic simulation and molecular dynamics study
Cation doping and oxygen diffusion in zirconia: a combined atomistic simulation and molecular dynamics study
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DOI：
10.1039/a803917h
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发表时间：
1998-10-01
影响因子：
--
通讯作者：
Bates, DR
中科院分区：
文献类型：
--
作者：
Khan, MS;Islam, MS;Bates, DR
利用计算机模拟技术研究了氧化锆氧离子导体的缺陷和输运性质。首先，各种各样的低价金属离子被取代到氧化锆，和溶液的能量学研究。有利的掺杂剂（高能轮）已计算，包括CaO，Y2 O3，Gd 2 O3，和Sc2 O3与观察一致。掺杂剂空位团簇也检查与结果揭示的趋势与掺杂剂离子的大小和显着的局部原子弛豫。这些模拟扩展到包括在氧化锆中的Nb/Y共掺杂的局部区域。氧化钇稳定的氧化锆中的氧离子扩散的分子动力学（MD）技术的应用研究，我们的研究结果支持模型中，扩散介导的氧空位，计算的扩散系数和活化能雅阁示踪剂扩散研究。
Computer simulation techniques have been used to investigate the defect and transport properties of the zirconia (ZrO2) oxygen-ion conductor. First, a wide variety of low-valent metal ions are substituted into zirconia, and the energetics of solution investigated. Favourable dopants (on energetic rounds) have been calculated and include CaO, Y2O3, Gd2O3, and Sc2O3 in agreement with observation. Dopant-vacancy clusters are also examined with the results revealing trends with dopant ion size and significant local atomic relaxation. These simulations are extended to encompass the topical area of Nb/Y co-doping in zirconia. Oxygen ion diffusion in yttria-stabilised zirconia is studied by application of molecular dynamics (MD) techniques; our results support models in which diffusion is mediated by oxygen vacancies, with calculated diffusion coefficients and activation energies in accord with tracer diffusion studies.