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Influence of oxidizing conditions on the condensation of aluminum oxide nanoparticles: Insights from atomistic modeling

机译:氧化条件对氧化铝纳米粒子缩合的影响:原子模型见解

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The condensation of aluminum and aluminum oxide nanoclusters in a cooling gas of the two elements were computationally investigated at the atomistic level of details using molecular dynamics simulations based on a reactive many-body potential. The formation kinetics for particles containing up to several thousands atoms and their final morphology were scrutinized, in comparison with the oxidation of preformed aluminum nanodroplets at the same composition. In both cases the amount of oxygen in the system is found to directly control the shape, crystalline character and extent of chemical ordering, the finally obtained nanoparticles showing homogeneous or core-shell character depending on composition. Particle growth is limited under the conditions of high oxygen content. The generic role of oxidation is found to be non trivial but in satisfactory agreement with recent experimental X-ray scattering measurements of particles formed in a laser ablation plume notably probing the surface ruggedness. The ability of the simulations to unravel nanostructure morphologies at or away from equilibrium is discussed.
机译:在两个元件的冷却气体中铝和氧化铝纳米团簇的缩合在使用基于反应性的许多身体电位的分子动力学模拟的细节的原子水平上计算地研究。与在相同组合物中的预制铝纳米铝氧化的氧化相比,仔细检查含有高达几千个原子的颗粒的形成动力学及其最终形态。在两种情况下,发现系统中的氧气量直接控制化学排序的形状,结晶特征和程度,最终获得的纳米颗粒根据组合物表示均匀或核心壳特征。颗粒生长在高氧含量的条件下有限。发现氧化的通用作用是非琐碎的,但与最近的实验X射线散射测量值令人满意的X射线散射测量,其在激光消融羽流中形成的颗粒显着探测表面粗糙度。讨论了模拟在均衡或远离均衡的纳米结构形态的能力。

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