分子动力学
热化
材料科学
位错
谱线
GSM演进的增强数据速率
卢瑟福背散射光谱法
工作(物理)
Crystal(编程语言)
结晶学
分子物理学
原子物理学
化学
物理
纳米技术
计算机科学
热力学
计算化学
电信
薄膜
天文
程序设计语言
作者
Cyprian Mieszczyński,Przemysław Jóźwik,Kazimierz Skrobas,Kamila Stefańska-Skrobas,R. Ratajczak,J. Jagielski,F. Garrido,E. Wyszkowska,Alexander Azarov,K. Lorenz,E. Alves
标识
DOI:10.1016/j.nimb.2023.04.010
摘要
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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