通过吉布斯能量最小化确定系统元素单个化学势的挑战

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-04-24 DOI:10.1016/j.calphad.2024.102691

Kazuhisa Shobu

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引用次数: 0

摘要

当吉布斯能量最小化（GEM）因质量平衡方程的秩缺陷而遇到不确定性时，在热力学平衡计算中考虑难以捉摸的气相被证明对于准确和唯一地确定组成元素的化学势非常重要。平衡气相的摩尔 GEM 为准确无误地确定元素化学势提供了稳健的解决方案。为此，我们提出了一种新颖的质量平衡方程优化方法，为可靠的热力学计算铺平了道路。

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Challenges in determining individual chemical potentials of system elements by Gibbs energy minimization

Accounting for the elusive gas phase in thermodynamic equilibrium calculations is demonstrated to be important for achieving accurate and unique determination of constituent element chemical potentials, when Gibbs energy minimization (GEM) encounter indeterminacy due to rank deficiency in mass-balance equations. The molar GEM of the equilibrium vapor phase offers a robust solution for unambiguously and accurately determining element chemical potentials. To enable this, a novel optimization method for mass-balance equation is presented, paving the way for reliable thermodynamic calculations.

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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.