Growth of a Si Nanocrystal in an Oxygen Atmosphere. Computer Simulation

A. E. Galashev

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Growth of a Si Nanocrystal in an Oxygen Atmosphere. Computer Simulation

机译：Si纳米晶体在氧气气氛中的生长。计算机模拟

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Growth of a Si nanocrystal in vacuum and in atomic-oxygen atmosphere was simulated on the basis of molecular dynamics. SiO_x nanoparticles (x = 0-0.42) containing up to 302 atoms were obtained. The shape of the nanocrystals was primarily determined by the amount of oxygen contained in them. The growth of nanocrystals in an oxygen atmosphere was accompanied by the formation of oxygen clusters inside a nanoparticle, which gave rise to considerable internal stresses. In most cases, structural relaxation increases the volume of SiO_x nanocrystals and decreases internal pressure. The angular and topological statistical characteristics of Voronoi polyhedra are indicative of a structural irregularity in oxygen clusters formed inside Si nanoparticles.

机译：基于分子动力学模拟了Si纳米晶体在真空和原子氧气氛中的生长。获得了包含最多302个原子的SiO_x纳米粒子（x = 0-0.42）。纳米晶体的形状主要取决于其中所含的氧气量。纳米晶体在氧气气氛中的生长伴随着纳米颗粒内部氧簇的形成，这引起了相当大的内部应力。在大多数情况下，结构弛豫会增加SiO_x纳米晶体的体积并降低内部压力。 Voronoi多面体的角度和拓扑统计特性表明在Si纳米颗粒内部形成的氧簇中存在结构不规则性。

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《Crystallography reports》 |2002年第1期|共8页
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A. E. Galashev;
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Growth of a Si Nanocrystal in an Oxygen Atmosphere. Computer Simulation

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