Huang Liang, Cao Yan, Wang Shoumin, Li Gaohong, Dong Hao, Wu Tao, Wang Ning
Mechatronic Engineering, Xi'an Technological University, Xi'an 710048, China.
Computer Science and Engineering, Xi'an Technological University, Xi'an 710048, China.
ACS Omega. 2023 Mar 27;8(13):11987-11998. doi: 10.1021/acsomega.2c07644. eCollection 2023 Apr 4.
The characteristic of short-range order of multicomponent alloy solid solution promotes the necessity of deeply studying and establishing the microatomic structure behind the alloy components as well as the association with the corresponding macro-physical properties, so as to guide the development of high-performance multicomponent alloys through effective composition theory design. In this research, the popular Inconel 718 nickel-base superalloy with wide application and development is taken as an example. On the one hand, on the basis of the method of "the nearest neighbor cluster plus connecting atom" qualitatively proposed by predecessors to characterize the short-range order atomic arrangement structure of multicomponent alloy solid solution due to the interaction between electrons of atoms introduced into solid solution, Friedel oscillation potential function is generated and associated with the radial density of the corresponding atomic arrangement. On the other hand, according to the construction method of the nearest neighbor cluster in alloy phase that proposes the definition of using the maximum density of atomic radial arrangement to meet the minimum principle of energy stacking, the creatively accurate expression on the spatial structure of short-range order cluster of multicomponent alloy solid solution is achieved in a quantitative manner. Furthermore, with the impact of spatial distribution content of atoms in multicomponent alloy on the external current electron scattering rate (i.e., resistivity), the accurate analysis on the conductivity of multicomponent alloy by using the short-range order cluster model of alloy solid solution is realized through the weighting idea of atomic content of each element to the resistivity (the prediction rate is within 5%).
多组分合金固溶体的短程有序特征促使深入研究和建立合金组分背后的微观原子结构以及与相应宏观物理性能的关联成为必要，以便通过有效的成分理论设计来指导高性能多组分合金的开发。在本研究中，以具有广泛应用和发展前景的Inconel 718镍基高温合金为例。一方面，基于前人定性提出的“最近邻原子簇加连接原子”方法来表征多组分合金固溶体的短程有序原子排列结构，该方法因引入固溶体中原子的电子相互作用而产生弗里德尔振荡势函数，并与相应原子排列的径向密度相关联。另一方面，根据合金相中最近邻原子簇的构建方法，该方法提出利用原子径向排列的最大密度来满足能量堆积最小原理的定义，以定量方式创造性地实现了对多组分合金固溶体短程有序原子簇空间结构的精确表达。此外，鉴于多组分合金中原子的空间分布含量对外加电流电子散射率（即电阻率）的影响，通过各元素原子含量对电阻率的加权思想，利用合金固溶体的短程有序原子簇模型实现了对多组分合金电导率的精确分析（预测率在5%以内）。
