Al-Ni-V体系的热力学模型

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-10-09 DOI:10.1016/j.calphad.2025.102887

Bengt Hallstedt , Mehdi Noori

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引用次数: 0

摘要

Al、Ni和V是许多合金中常见的合金元素，但三者很少同时使用。因此，在这一制度内只进行了相当少的调查。本工作收集了Al-Ni-V体系的现有知识，建立了Calphad型热力学模型。ni3al基B2相、ni3al基L12相、fcc相、bcc相和σ相扩展到三元体系中，但没有三元相。对于前四个阶段，使用有序-无序模型。σ相位的建模采用三个子格10:4:16模型，得到了广泛的第一性原理计算的支持。目前的模型是基于先前对双星系统的评估，并对Al-V系统进行了一些修改。尽管缺乏可靠的实验数据，但可以建立一个合理的系统模型。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Thermodynamic modelling of the Al–Ni–V system

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Thermodynamic modelling of the Al–Ni–V system

Al, Ni and V are common alloying elements in many kinds of alloys, but all three are rarely used together. Therefore, only a rather small number of investigations have been made within this system. In this work, the existing knowledge about the Al–Ni–V system was collected and a Calphad type thermodynamic model was constructed. The NiAl-based B2 phase, the Ni₃Al-based L1₂ phase, the fcc, the bcc and the σ phase extend appreciably into the ternary system, but there is no ternary phase. For the first four phases order–disorder models are used. The modelling of the σ phase, using a three sublattice 10:4:16 model, is supported by extensive first principles calculations. The present modelling is based on previous assessments of the binary systems with some modification of the Al–V system. In spite of a lack of reliable experimental data, a reasonable model of the system could be constructed.

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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.