ABSTRACT The structure of liquid bismuth was studied by X-ray diffraction and computer simulation methods. The contraction of the atomic structure within the first coordination sphere in the temperature interval of 575-1225 K is reported. The temperature dependencies of the coordination numbers and of the free volume are analysed. On the basis of the temperature dependencies of the free volume, the temperature dependencies of viscosity and the self-diffusion coefficient were calculated to be in the ranges from 1.17 to 0.86 mPa s and from 2.18 × 10−9 to 5.44 × 10−9 m2/s, respectively. The free volume – extracted results are in fair agreement with the experimental data and with the results obtained in the molecular dynamics simulations.

中文翻译：

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液态铋中的短程有序结构和自由体积分布：X 射线衍射和计算机模拟研究

摘要 采用 X 射线衍射和计算机模拟方法研究了液态铋的结构。据报道，在 575-1225 K 的温度区间内，第一配位球内的原子结构收缩。分析了配位数和自由体积的温度依赖性。根据自由体积的温度依赖性，计算出粘度和自扩散系数的温度依赖性在 1.17 至 0.86 mPa s 和 2.18 × 10-9 至 5.44 × 10-9 m2 的范围内/s，分别。自由体积 - 提取的结果与实验数据和分子动力学模拟中获得的结果相当一致。