逆向蒙特卡罗
对分布函数
蒙特卡罗方法
协调数
无定形固体
同步加速器
材料科学
粘结长度
散射
结晶学
衍射
径向分布函数
合金
航程(航空)
分子动力学
化学
冶金
晶体结构
计算化学
物理
复合材料
光学
中子衍射
离子
统计
数学
有机化学
量子力学
作者
Bora Kalkan,Tuncay Şimşek,Barış Avar
标识
DOI:10.1016/j.jallcom.2023.170667
摘要
Here, the atomic structure of amorphous (FeCoNi)<sub>70</sub>Ti<sub>10</sub>B<sub>20</sub> alloy synthesized by mechanical alloying was investigated using high energy synchrotron X-ray diffraction and inverse Monte Carlo simulations of pair distribution functions. Empirical potential structure refinement indicates a chemical short-range order at the length scales of 2.1–2.5 Å via local atomic arrangements forming deformed bcc-like clusters. The structural model obtained was described by bond lengths, coordination numbers, and bond angle distribution functions determined for the first neighbor atoms by x-ray scattering supplemented with 3D Monte Carlo simulations.
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