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Applications of a versatile modelling approach to 3D atom probe simulations

机译:通用建模方法在3D原子探针仿真中的应用

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摘要

The article addresses application examples of a flexible simulation approach, which is based on an irregular mesh of Voronoi cells. The detailed atomic structure of APT field emitters is represented by Wigner-Seitz cells. In this way, arbitrary crystal structures can be modelled. The electric field results from the solution of the Poisson equation. The evaporation sequence of atoms from the emitter surface is enabled by calculation of the field-induced force, which acts on the surface cells. Presented examples show simulated field desorption maps of a cubic fcc < 111 > structure in comparison to the close-packed hcp < 0001 > structure. Additionally, the desorption maps of the cubic sc, bcc, and fcc lattices in < 011 > orientation are presented. The effect of inhomogeneous evaporation conditions on the emitter apex curvature is demonstrated. Reconstructions derived from the simulation of Sigma 5 GBs differently inclined with respect to the emitter axis are analyzed. Finally, the stress exerted on an embedded nanoparticle during the simulated evaporation with inhomogeneous evaporation thresholds is estimated. (C) 2015 Elsevier B.V. All rights reserved.
机译:本文介绍了一种灵活的仿真方法的应用示例,该方法基于Voronoi细胞的不规则网格。 Aign场发射器的详细原子结构由Wigner-Seitz单元表示。这样,可以对任意晶体结构进行建模。电场来自泊松方程的解。原子从发射极表面的蒸发顺序是通过计算作用在表面单元上的场感应力来实现的。呈现的示例显示了与密排hcp <0001>结构相比的立方fcc <111>结构的模拟场解吸图。此外,还给出了立方sc,bcc和fcc晶格在<011>方向上的解吸图。证明了非均匀蒸发条件对发射极顶点曲率的影响。分析了从Sigma 5 GB的模拟中得出的相对于发射器轴倾斜的重构。最后,估计了在具有不均匀蒸发阈值的模拟蒸发过程中施加在嵌入纳米粒子上的应力。 (C)2015 Elsevier B.V.保留所有权利。

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