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基于液态金属的微观不均匀性理论,建立了一个定量描述金属熔体结构信息的计算模型,该模型只需要固态金属的热物性参数及基本结构参数即可给出熔体结构的主要信息,包括激活原子的相对浓度、原子集团的尺寸及其内部包含近程有序原子数等.利用所建立模型计算了液相线以上不高温度区间铝、镍熔体的主要结构信息,计算结果与试验值符合较好.同时,分析了过热温度对第Ⅰ、第Ⅱ主族元素的熔体结构信息的影响,随着温度的升高,熔体结构信息发生规律性变化;讨论了原子序数对第Ⅰ、第Ⅱ主族元素的熔体结构信息的影响,对于第Ⅰ主族元素,熔体结构信息随着原子序数的增加而呈规律性变化,原因是第I主族元素的所有晶体结构均为bcc点阵排列,而对于第Ⅱ主族元素,熔体结构信息变化未呈现出显著的规律性,这主要是第II主族元素晶体结构的点阵排列呈hcp-fcc-bcc转变所致.这为深入认识金属熔体结构及预测熔体物性变化提供了有效的途径.
Based on the theory of microscopic heterogeneity of liquid metal, a computational model for quantitatively describing the structure information of metal melt is established. The model only needs the thermophysical parameters and basic structure parameters of solid metal to give the main information of melt structure, including The relative concentration of activated atoms, the size of the atomic group and the number of ordered ordered atoms in its interior, etc. The main structural information of the aluminum and nickel melts above the liquidus is calculated by using the established model. The calculated results and the experimental results The effect of overheating temperature on the melt structure information of the main groups I and II is analyzed. With the increase of temperature, the structure information of melt changes regularly. The effects of atomic number on the Ⅰ, Ⅱ main elements of the melt structure information for the main elements of the main group, with the increase of the atomic structure of the melt structure information of the regular changes, because the main group I element all the crystal structure For the bcc lattice arrangement, and for the main elements of the main group II, the structural changes in the melt did not show a significant regularity, which is mainly the main crystal structure of the main elements of the main group II hcp-fc c-bcc transformation, which provides an effective way to understand the structure of the metal melt and predict the change of the physical properties of the melt.