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利用日本SPring-8同步辐射光源和高压装置进行了常压和11.6 GPa高压下Zr41.2Ti13.8Cu12.5Ni10Be22.5大块非晶合金的原位能量色散X射线衍射测试, 得到了不同角度下的衍射数据. 基于Monte Carlo方法的思想, 结合计算大块非晶合金径向分布函数的基本原理, 利用Fortran语言编写程序对以上衍射数据进行了分析, 得到了常压和高压下大块非晶合金的全双体分布函数. 常压下原子最近邻区间与所有可能原子对的距离匹配; 同常压相比高压下对应各峰的位置均向原点处移动, 第一近邻的两小峰峰值分别从r11 = 2.5? r12 = 3.11 变成 11r= 2.32? 12r= 3.08 ? 高压下峰形也发生了很多变化, 第二近邻峰由原来的单个衍射峰分解为紧挨的3个小峰. 根据高压下最高峰值相对于常压下的变化得出了大块非晶合金的压缩率为97.15%, 与已有经验公式计算的结果97.50% 完全吻 合. 结果表明用Monte Carlo数值模拟方法计算大块非晶合金的径向分布函数是可行的, 编写的程序可靠, 可移植性强. 该方法是一种有效的同步辐射数据分析手段, 适合求高温、高压以及两者协同作用等条件下非晶的结构信息.
In situ energy dispersive X-ray diffraction of Zr41.2Ti13.8Cu12.5Ni10Be22.5 bulk amorphous alloy under atmospheric pressure and high pressure of 11.6 GPa was carried out using Japanese SPring-8 synchrotron radiation source and high voltage device. Based on the idea of Monte Carlo method and the basic principle of calculating the radial distribution function of bulk amorphous alloy, the above diffraction data were analyzed by Fortran programming program, and the bulk amorphous alloy under normal pressure and high pressure Of the total bastal distribution function. At atmospheric pressure, the nearest neighbor of the atom matches the distance of all possible atom pairs. Compared with normal pressure, the positions of corresponding peaks under high pressure all move toward the origin. The peak values of the two small peaks of the first neighbor move from r11 = 2.5? r12 = 3.11 becomes 11r = 2.32? 12r = 3.08? There are many changes in the shape of the peak under high pressure, the second nearest neighbor peak from the original single diffraction peak decomposition to the next three small peak. The results show that the compressibility of the bulk amorphous alloy is 97.15%, which is in good agreement with the result of the existing empirical formula. The results show that the Monte Carlo numerical simulation The method is feasible to calculate the radial distribution function of bulk amorphous alloy, and the program is reliable and portable.It is an effective synchrotron radiation data analysis method, suitable for high temperature, high pressure and the synergy between the two Under the conditions of amorphous structure information.