用两态模型描述液相,对0 K纯铜的数据进行了关键评估

IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2023-12-01 DOI:10.1016/j.calphad.2023.102637
A.V. Khvan , I.A. Uspenskaya , N.M. Aristova
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引用次数: 0

摘要

通过对现有实验数据的仔细分析,对纯铜的热力学数据进行了严格的评估。结晶相采用扩展爱因斯坦模型,液相采用双态模型。在这项工作中,特别注意以下热力学函数的精确描述:So298, Ho298-Ho0,熔化温度,以及熔化的熵和焓。为了满足对So298进行精确评估的需要,我们需要使用一种额外的技术,该技术可以精确地近似于从0K到熔点的固相的实验热容和焓数据。得到了BCC_A2和HCP_A3相的相对稳定性。
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Critical assessment of the data for Pure Cu from 0 K, using two-state model for the description of the liquid phase

Critical assessment of the thermodynamic data for pure copper was carried using careful analysis of the existing experimental data. An extended Einstein model was used for the crystalline phase and the two state model was applied for the liquid phase. Special attention is paid in this work to the precise description of the following thermodynamic functions: So298, Ho298Ho0, the melting temperature, and the entropy and enthalpy of fusion. In order to fullfill the need for a precise evaluation of So298 we needed to use an additional technique, which allows the experimental heat capacity and enthalpy data for the solid phase to be approximated accurately from 0K up to the melting point. Relative stabilities of the BCC_A2 and HCP_A3 phases were derived.

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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.
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