{"title":"用两态模型描述液相,对0 K纯铜的数据进行了关键评估","authors":"A.V. Khvan , I.A. Uspenskaya , N.M. Aristova","doi":"10.1016/j.calphad.2023.102637","DOIUrl":null,"url":null,"abstract":"<div><p>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: <em>S</em><sup>o</sup><sub>298</sub>, <em>H</em><sup>o</sup><sub>298</sub>–<em>H</em><sup>o</sup><sub>0</sub>, the melting temperature, and the entropy and enthalpy of fusion. In order to fullfill the need for a precise evaluation of <em>S</em><sup>o</sup><sub>298</sub> 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.</p></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"84 ","pages":"Article 102637"},"PeriodicalIF":1.9000,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Critical assessment of the data for Pure Cu from 0 K, using two-state model for the description of the liquid phase\",\"authors\":\"A.V. Khvan , I.A. Uspenskaya , N.M. Aristova\",\"doi\":\"10.1016/j.calphad.2023.102637\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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: <em>S</em><sup>o</sup><sub>298</sub>, <em>H</em><sup>o</sup><sub>298</sub>–<em>H</em><sup>o</sup><sub>0</sub>, the melting temperature, and the entropy and enthalpy of fusion. In order to fullfill the need for a precise evaluation of <em>S</em><sup>o</sup><sub>298</sub> 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.</p></div>\",\"PeriodicalId\":9436,\"journal\":{\"name\":\"Calphad-computer Coupling of Phase Diagrams and Thermochemistry\",\"volume\":\"84 \",\"pages\":\"Article 102637\"},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2023-12-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Calphad-computer Coupling of Phase Diagrams and Thermochemistry\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0364591623001098\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0364591623001098","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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, Ho298–Ho0, 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.
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.