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Restoring the lattice of Si-based atom probe reconstructions for enhanced information on dopant positioning

机译:恢复基于Si的原子探针重建的晶格以增强有关掺杂剂定位的信息

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The following manuscript presents a novel approach for creating lattice based models of Sb-doped Si directly from atom probe reconstructions for the purposes of improving information on dopant positioning and directly informing quantum mechanics based materials modeling approaches. Sophisticated crystallographic analysis techniques are used to detect latent crystal structure within the atom probe reconstructions with unprecedented accuracy. A distortion correction algorithm is then developed to precisely calibrate the detected crystal structure to the theoretically known diamond cubic lattice. The reconstructed atoms are then positioned on their most likely lattice positions. Simulations are then used to determine the accuracy of such an approach and show that improvements to short-range order measurements are possible for noise levels and detector efficiencies comparable with experimentally collected atom probe data. (C) 2015 Elsevier B.V. All rights reserved.
机译:以下手稿提出了一种新颖的方法,该方法可直接从原子探针重建中创建基于Sb掺杂的Si的基于晶格的模型,目的是改善有关掺杂物位置的信息并直接通知基于量子力学的材料建模方法。复杂的晶体学分析技术用于以前所未有的精度检测原子探针重建物中的潜在晶体结构。然后开发一种畸变校正算法,以将检测到的晶体结构精确地校准为理论上已知的钻石立方晶格。然后将重构的原子置于其最可能的晶格位置上。仿真随后被用于确定这种方法的准确性,并表明,与实验收集的原子探针数据相比,对于噪声水平和检测器效率而言,短程有序测量的改进是可能的。 (C)2015 Elsevier B.V.保留所有权利。

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