Combining MD-LAMMPS and MC-McChasy2 codes for dislocation simulations of Ni single crystal structure

IF 1.4 3区物理与天体物理 Q3 INSTRUMENTS & INSTRUMENTATION

Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms Pub Date : 2023-07-01 DOI:10.1016/j.nimb.2023.04.010

Cyprian Mieszczynski , Przemyslaw Jozwik , Kazimierz Skrobas , Kamila Stefanska-Skrobas , Renata Ratajczak , Jacek Jagielski , Frederico Garrido , Edyta Wyszkowska , Alexander Azarov , Katharina Lorenz , Eduardo Alves

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引用次数: 0

Abstract

The unique capability of the new version of the McChasy code (called McChasy2) is to provide the possibility to simulate experimental energy spectra delivered by Rutherford Backscattering Spectrometry in channeling direction (RBS/C) using large atomic structures (ca. 10⁸ atoms).

Ni-based alloys are nowadays one of the most studied and promising materials that can be used in the power generation sector and in general for high-temperature applications because of their radiation resistance and proof against harsh environmental conditions.

In this work, we present recent results of investigations regarding simulations of extended structural defects (edge dislocations and loops) developed in the directions typically observed in the fcc systems that are formed inside nickel-based single-crystal alloys. The extended defect models are created using ATOMSK and the Molecular Dynamics (MD)-LAMMPS thermalization process. The models are then used to create virtual samples and fit experimental RBS/C spectra.

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结合MD-LAMMPS和MC-McChasy2代码对Ni单晶结构进行位错模拟

新版本的McChasy代码(称为McChasy2)的独特功能是提供了利用大原子结构(约108个原子)在通道方向(RBS/C)上模拟卢瑟福后向散射光谱传递的实验能谱的可能性。镍基合金是目前研究最多和最有前途的材料之一，可用于发电部门和一般用于高温应用，因为它们具有耐辐射和抗恶劣环境条件的能力。在这项工作中，我们介绍了最近的研究结果，关于在镍基单晶合金内部形成的fcc系统中通常观察到的方向上发展的扩展结构缺陷(边缘位错和环)的模拟。扩展的缺陷模型是使用ATOMSK和分子动力学(MD)-LAMMPS热化过程创建的。然后使用这些模型创建虚拟样品并拟合实验RBS/C光谱。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms 物理-核科学技术

CiteScore

2.80

自引率

7.70%

发文量

231

审稿时长

1.9 months

期刊介绍： Section B of Nuclear Instruments and Methods in Physics Research covers all aspects of the interaction of energetic beams with atoms, molecules and aggregate forms of matter. This includes ion beam analysis and ion beam modification of materials as well as basic data of importance for these studies. Topics of general interest include: atomic collisions in solids, particle channelling, all aspects of collision cascades, the modification of materials by energetic beams, ion implantation, irradiation - induced changes in materials, the physics and chemistry of beam interactions and the analysis of materials by all forms of energetic radiation. Modification by ion, laser and electron beams for the study of electronic materials, metals, ceramics, insulators, polymers and other important and new materials systems are included. Related studies, such as the application of ion beam analysis to biological, archaeological and geological samples as well as applications to solve problems in planetary science are also welcome. Energetic beams of interest include atomic and molecular ions, neutrons, positrons and muons, plasmas directed at surfaces, electron and photon beams, including laser treated surfaces and studies of solids by photon radiation from rotating anodes, synchrotrons, etc. In addition, the interaction between various forms of radiation and radiation-induced deposition processes are relevant.