用反常广角X射线散射和反向蒙特卡罗模拟模拟机械合金化Ti50Ni25Cu25合金的非晶结构
Modeling the amorphous structure of a mechanically alloyed Ti50Ni25Cu25 alloy using anomalous wide-angle x-ray scattering and reverse Monte Carlo simulations
摘要：
通过19 h的机械合金化制备了Ti 50 Ni 25 Cu 25非晶合金。异常广角X射线散射数据收集在六个能量和六个总散射因子。通过考虑Ni和Cu K边附近两个能量下的数据，得到了Ni和Cu原子周围的两个微分反常散射因子，表明这两个原子周围的化学环境是不同的。这8个因子被用作反向蒙特卡罗方法的输入数据，用于计算部分结构因子STi-Ti（K）、STi-Cu（K）、STi-Ni（K）、SCu-Cu（K）、SCu-Ni（K）和SNi-Ni（K）。通过傅立叶变换，得到了部分对分布函数GTi-Ti（r），GTi-Cu（r），GTi-Ni（r），GCu-Cu（r），GCu-Ni（r）和GNi-Ni（r），并确定了第一邻体的配位数和原子间距。
英文摘要：
An amorphous Ti50Ni25Cu25 alloy was produced by 19 h of mechanical alloying. Anomalous wide angle x-ray scattering data were collected at six energies and six total scattering factors were obtained. By considering the data collected at two energies close to the Ni and Cu K edges, two differential anomalous scattering factors around the Ni and Cu atoms were obtained, showing the chemical environments around these atoms are different. The eight factors were used as input data to the reverse Monte Carlo method used to compute the partial structure factors STi-Ti(K), STi-Cu(K), STi-Ni(K), SCu-Cu(K), SCu-Ni(K) and SNi-Ni(K). From their Fourier transformation, the partial pair distribution functions GTi-Ti(r), GTi-Cu(r), GTi-Ni(r), GCu-Cu(r), GCu-Ni(r) and GNi-Ni(r) were obtained, and the coordination numbers and interatomic atomic distances for the first neighbors were determined.
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