第一原理计算得出的铝-镍-钛热力学数据库

IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-01-05 DOI:10.1016/j.calphad.2023.102658
Arkapol Saengdeejing, Ryoji Sahara, Yoshiaki Toda
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引用次数: 0

摘要

第一原理计算已日益成为一种重要工具,可为使用 CALPHAD 方法评估热力学数据库提供额外的热力学数据。随着计算能力的提高和容易获得,第一性原理计算结果与确定目标系统内各相的热化学性质的实验程序一起得到了更多的展示。这有助于加快合金开发过程,即使是复杂的多组分体系。通过仅使用第一原理计算数据来描述热力学特性和端部成员的相互作用参数,构建了铝-镍-钛三元热力学数据库。依托现有的已知化合物基态稳定性材料数据库,所构建的铝-镍-钛热力学数据库能够捕捉到三元相图中出现的固态相的所有相关特征,与已公布的实验数据评估数据库相当。
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Al–Ni–Ti thermodynamic database from first-principles calculations

First-principles calculations have increasingly become an essential tool for providing additional thermodynamic data for assessing thermodynamic databases using the CALPHAD methodology. As computational power increases and becomes easily accessible, first-principles calculation results have become more presented along with the experimental procedures to determine the thermochemical properties of the phases within a target system. This can help accelerate the alloy development process, even in complex multi-component systems. By using only first-principles calculation data for the both thermodynamic description and interaction parameters of end-members, an Al–Ni–Ti ternary thermodynamic database is constructed. By relying on the existing materials database for ground state stability of the known compounds, the constructed Al–Ni–Ti thermodynamic database can mostly capture all the features related to the solid-state phases appear in the ternary phase diagram comparable to that of the published database from an experimental data assessment.

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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.
期刊最新文献
Catastrophe theory and thermodynamic instability to predict congruent melting temperature of crystals A new model for precipitation kinetics considering diffusion within the precipitates Study on the γ + γ′ microstructure characterization of the Co–V–Zr system based on CALPHAD method Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments and modeling
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