Crystal structure and thermodynamic properties of post-spinel-type CaV2O4 at high temperatures (298.15–1373 K)

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-21 DOI:10.1016/j.calphad.2025.102850

Dapeng Zhong , Jie Yu , Xin Jin , Guishang Pei , Wenhao Yu , Qingyun Huang , Changcai Zhou , Xuewei Lv , Wei Lv

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Abstract

We conducted an analysis of the crystal structure and thermodynamic properties of CaV₂O₄ synthesized through high-temperature solid-state calcination under elevated temperature conditions. The XRD analysis indicated that CaV₂O₄ crystallizes in an orthorhombic structure, characterized by unit cell parameters a = 9.21311(10) Å, b = 3.008421(35) Å, c = 10.68206(12) Å, and α = β = γ = 90°. The enthalpy of formation and entropy of CaV₂O₄ at 298.15 K are −1890.56 ± 5.84 kJ/mol J·mol⁻¹ and 129.62 ± 1.09 J·mol⁻¹ K⁻¹, respectively. The heat capacity of CaV₂O₄ at 573–1373 K was determined using drop calorimetry, yielding the expression C_p = 165.7748 + 3.2353 × 10⁻²T - 2.64268 × 10⁶T⁻² (J·mol⁻¹·K⁻¹). Additional thermodynamic data for CaV₂O₄ were derived using the C_p,m expression at elevated temperatures.

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后尖晶石型CaV2O4高温（298.15 ~ 1373 K）晶体结构与热力学性质

对高温固相煅烧合成的CaV2O4的晶体结构和热力学性质进行了分析。XRD分析表明，CaV2O4为正交晶型，晶型参数为a = 9.21311（10） Å， b = 3.008421（35） Å， c = 10.68206（12） Å， α = β = γ = 90°。在298.15 K下，CaV2O4的生成焓和熵分别为−1890.56±5.84 kJ/mol J·mol−1和129.62±1.09 J·mol−1 K−1。用滴量热法测定了573 ~ 1373 K时CaV2O4的热容，得到Cp = 165.7748 + 3.2353 × 10−2T - 2.64268 × 106T−2 （J·mol−1·K−1）。利用Cp，m表达式推导了CaV2O4在高温下的热力学数据。

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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.