The generic 2D lattice Monte Carlo simulations presented herein are focused on the spatio-temporal kinetics of oxidation of metal nanoparticles composed of two grains separated by a single grain boundary. The oxidation is assumed to occur via inward diffusion of interstitial oxygen ions in the oxide. The results of simulations illustrate that the regimes of oxidation can range from one where the presence of grains is negligible and the oxide shell is formed at the periphery of a whole nanoparticle to one where each grain is oxidized almost independently.

中文翻译：

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内部具有晶界的金属纳米粒子的氧化模拟

本文介绍的通用2D晶格蒙特卡罗模拟专注于金属纳米粒子氧化的时空动力学，该金属纳米粒子由被单个晶粒边界分隔的两个晶粒组成。假定氧化是通过间隙氧离子在氧化物中向内扩散而发生的。模拟结果表明，氧化机制的范围可以从可以忽略不计的晶粒的存在和在整个纳米粒子的外围形成氧化物壳的范围到几乎独立地氧化每个晶粒的范围。