Unveiling the thermodynamic landscape of liquid Ti–Al–Ni alloys through first-principles simulations

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-08-22 DOI:10.1016/j.calphad.2024.102727

Jiayin Li , Xinxin Li , Jin Wang , Jingyu Qin

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引用次数: 0

Abstract

We conducted ab initio molecular dynamics simulations to systematically examine the composition-dependent thermodynamic properties and atomic-scale interactions in liquid Ti–Al–Ni alloys throughout the entire ternary phase space at 2033 K. The calculated enthalpies of mixing demonstrated exothermic tendencies, with a distinct minimum in the composition of Ti_0.0Al_0.50Ni_0.50, indicating significant Al–Ni attractive interactions. Incorporating ternary interaction parameters into the Redlich-Kister-Muggianu equation enabled accurate modeling of the complex variations in mixing enthalpy. Analysis of partial pair correlation functions and structure factors revealed chemical and topological short-range ordering (SRO), as well as medium-range ordering, within the liquid alloy. Quantifying deviations from ideal configurational entropy clarifies the coupling between chemical SRO and topological SRO, significantly impacting the overall Gibbs energy of mixing. This comprehensive atomistic study provides insights into the thermodynamics of Ti–Al–Ni alloys, paving the way for tailoring their properties for high-performance applications.

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通过第一原理模拟揭示液态钛-铝-镍合金的热力学状况

我们进行了ab initio分子动力学模拟，在2033 K的整个三元相空间中系统地研究了液态钛-铝-镍合金中与成分有关的热力学性质和原子尺度相互作用。计算得出的混合焓显示出放热趋势，在Ti0.0Al0.50Ni0.50成分中出现明显的最小值，表明铝-镍之间存在显著的吸引力相互作用。将三元相互作用参数纳入 Redlich-Kister-Muggianu 方程可准确模拟混合焓的复杂变化。对部分配对相关函数和结构因子的分析表明，液态合金中存在化学和拓扑短程有序（SRO）以及中程有序。对理想构型熵偏差的量化阐明了化学 SRO 与拓扑 SRO 之间的耦合关系，这对混合的整体吉布斯能产生了重大影响。这项全面的原子学研究深入揭示了钛-铝-镍合金的热力学，为定制高性能应用合金的性能铺平了道路。

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来源期刊

Calphad-computer Coupling of Phase Diagrams and Thermochemistry 化学-热力学

CiteScore

4.00

自引率

16.70%

发文量

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.