The composition dependences of thermodynamic, dynamic and structural properties of Al–Ni melts

IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL
Jiayin Li , Guoqing Zhao , Hao Li , Jingyu Qin
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引用次数: 0

Abstract

We performed ab initio molecular dynamic simulations to investigate the thermodynamic, dynamic, and structural properties of Al–Ni melts at 2033 K. The calculated enthalpies of mixing exhibit a strong compositional dependence, and the relationship between chemical short-range order and thermodynamic mixing quantities is effectively described by the modified regular solution model. Furthermore, the self-diffusion coefficients with a strong non-linear compositional dependence in Al-rich melts are closely related to the structural evolution of Al–Ni melts. Examination of local ordering evolutions reveals that the strong chemical affinity between dissimilar species in Al–Ni melts gives rise to the formation of a heterogeneous structure characterized by string-like or solute-solvent network medium-range order. Finally, the coupling of chemical short-range order and string-like medium-range order demonstrates a clear correlation between structural features and dynamic properties. These aspects provide deeper insight into the structure-dynamics relationship.

铝-镍熔体的热力学、动力学和结构特性的成分依赖性
我们进行了ab initio分子动力学模拟,研究了2033 K下铝镍熔体的热力学、动力学和结构性质。计算得到的混合焓表现出很强的成分依赖性,化学短程有序性与热力学混合量之间的关系可以用修正的正则解模型有效地描述。此外,富铝熔体中具有强烈非线性成分依赖性的自扩散系数与铝镍熔体的结构演化密切相关。对局部有序演化的研究表明,铝-镍熔体中不同物种之间的强化学亲和性导致形成了一种异质结构,其特征是串状或溶质-溶剂网络中程有序。最后,化学短程有序和弦状中程有序的耦合显示了结构特征和动态特性之间的明显相关性。这些方面使我们对结构-动力学关系有了更深入的了解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
4.00
自引率
16.70%
发文量
94
审稿时长
2.5 months
期刊介绍: The design of industrial processes requires reliable thermodynamic data. CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) aims to promote computational thermodynamics through development of models to represent thermodynamic properties for various phases which permit prediction of properties of multicomponent systems from those of binary and ternary subsystems, critical assessment of data and their incorporation into self-consistent databases, development of software to optimize and derive thermodynamic parameters and the development and use of databanks for calculations to improve understanding of various industrial and technological processes. This work is disseminated through the CALPHAD journal and its annual conference.
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