Thermodynamic modeling of hydrogenation of C14 TiMnx alloys

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-09-04 DOI:10.1016/j.calphad.2025.102871

Sang-Ho Oh , MinAh Baek , Jaemin Wang , Seughyo Noh , Minwoo Kang , Jihye Park , Do Sung Lee , Young-Su Lee , Taewook Na , Byeong-Joo Lee

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引用次数: 0

Abstract

C14 TiMn_x-type alloys are promising hydrogen storage materials. However, their thermodynamic properties during hydrogenation cannot be easily predicted since their thermodynamics has not been modeled. Here, we present a CALPHAD-type thermodynamic description of the C14 TiMn₂-H system. A sublattice model, [Mn,Ti]₂[Mn,Ti]₁[H,Va]₃, was adopted for the C14 phase according to a first-principles calculation, and thermodynamic parameters were assessed using experimental pressure-composition-temperature data. The assessed thermodynamic parameter set reproduces the experimental pressure-composition-temperature data of C14 phases across different compositions. The present work provides a basis for thermodynamic modeling of hydrogenation in multicomponent C14 alloys and will contribute to the efficient design of hydrogen storage materials based on C14 alloys.

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C14 - TiMnx合金氢化的热力学模型

C14 timnx型合金是一种很有前途的储氢材料。然而，由于它们的热力学还没有建立模型，所以它们在加氢过程中的热力学性质不容易预测。在这里，我们提出了C14 TiMn2-H体系的calphad型热力学描述。根据第一性原理计算，采用亚晶格模型[Mn，Ti]2[Mn,Ti]1[H,Va]3，利用实验压力-成分-温度数据评估了C14相的热力学参数。评估的热力学参数集再现了不同组分C14相的实验压力-组成-温度数据。本研究为多组分C14合金加氢过程的热力学建模奠定了基础，有助于基于C14合金的储氢材料的高效设计。

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

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.