R. M. Khusnutdinoff, R. R. Khairullina, A. L. Beltyukov, I. V. Sterkhova, A. A. Suslov, V. I. Ladyanov, A. V. Mokshin
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引用次数: 0
Abstract
The study examines local structural features, microscopic dynamics, and transport properties of an equilibrium and supercooled nickel melt. A comprehensive study of the corresponding physical properties of the nickel melt was carried out with large-scale molecular dynamics studies, X-ray diffraction experiments, and torsional vibration viscometry. Good agreement was obtained between the results of X-ray diffraction analysis of an equilibrium nickel melt and the results of molecular dynamics simulation for various EAM potentials and experimental neutron diffraction data. It has been established that in liquid nickel, the contribution of pair correlation entropy to the excess configuration entropy is \(\sim \)60% in the high temperature region and \(\sim \)80% near and below the melting point. Good agreement was found between the simulation results for the transport characteristics (self-diffusion and viscosity coefficients) of the nickel melt in a wide temperature range and the available experimental data and viscometry results. It is shown that the simulation results obtained with all considered interatomic interaction potentials are correctly reproduced by the modified Stokes–Einstein relation obtained using Rosenfeld scale transformations.
摘要 该研究探讨了平衡和过冷镍熔体的局部结构特征、微观动力学和传输特性。通过大规模分子动力学研究、X 射线衍射实验和扭振粘度计，对镍熔体的相应物理性质进行了全面研究。平衡镍熔体的 X 射线衍射分析结果与不同 EAM 势的分子动力学模拟结果以及中子衍射实验数据之间取得了良好的一致性。研究证实，在液态镍中，高温区对相关熵对过剩构型熵的贡献率为 60%，在熔点附近和熔点以下为 80%。在很宽的温度范围内，镍熔体的传输特性（自扩散系数和粘度系数）的模拟结果与现有的实验数据和粘度测量结果之间有很好的一致性。研究表明，使用罗森菲尔德尺度变换得到的修正斯托克斯-爱因斯坦关系能够正确再现所有考虑的原子间相互作用势的模拟结果。
期刊介绍：
High Temperature is an international peer reviewed journal that publishes original papers and reviews written by theoretical and experimental researchers. The journal deals with properties and processes in low-temperature plasma; thermophysical properties of substances including pure materials, mixtures and alloys; the properties in the vicinity of the critical point, equations of state; phase equilibrium; heat and mass transfer phenomena, in particular, by forced and free convections; processes of boiling and condensation, radiation, and complex heat transfer; experimental methods and apparatuses; high-temperature facilities for power engineering applications, etc. The journal reflects the current trends in thermophysical research. It presents the results of present-day experimental and theoretical studies in the processes of complex heat transfer, thermal, gas dynamic processes, and processes of heat and mass transfer, as well as the latest advances in the theoretical description of the properties of high-temperature media.
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