J.-M. Fiorani , M. Siblani , J.-M. Joubert , C. Barreteau , J.-C. Crivello , N. David , M. Vilasi
{"title":"基于 NACEF 方法的钼-铂体系热力学建模","authors":"J.-M. Fiorani , M. Siblani , J.-M. Joubert , C. Barreteau , J.-C. Crivello , N. David , M. Vilasi","doi":"10.1016/j.calphad.2024.102665","DOIUrl":null,"url":null,"abstract":"<div><p><span>The present work reports on a thermodynamic modeling of the Mo–Pt system using a combined first-principles/CALPHAD approach. First-Principles (FP) calculations are performed to obtain the enthalpies of formation for the four ordered phases of the system (</span><em>A</em>15, <em>B</em>19, <em>D</em>0<sub>19</sub> and MoPt<sub>2</sub>) at 0 K. The liquid, bcc, fcc and hcp phases have been modeled as substitutional solutions where the excess term is in the form of the Redlich–Kister polynomial. The four ordered phases are modeled using the NACEF approach taking into account the three order-disorder transitions (<em>B</em>19/<em>A</em>3, <em>D</em>0<sub>19</sub>/<em>A</em>3 and MoPt<sub>2</sub>/<em>A</em>1). FP calculations, experimental phase equilibria and site occupancies data are used to evaluate the model parameters. The thermodynamic description of the Mo–Pt system obtained in this work agree well with all the available data with a limited number of parameters used.</p></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":null,"pages":null},"PeriodicalIF":1.9000,"publicationDate":"2024-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Thermodynamic modeling of the Mo–Pt system based on the NACEF approach\",\"authors\":\"J.-M. Fiorani , M. Siblani , J.-M. Joubert , C. Barreteau , J.-C. Crivello , N. David , M. Vilasi\",\"doi\":\"10.1016/j.calphad.2024.102665\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p><span>The present work reports on a thermodynamic modeling of the Mo–Pt system using a combined first-principles/CALPHAD approach. First-Principles (FP) calculations are performed to obtain the enthalpies of formation for the four ordered phases of the system (</span><em>A</em>15, <em>B</em>19, <em>D</em>0<sub>19</sub> and MoPt<sub>2</sub>) at 0 K. The liquid, bcc, fcc and hcp phases have been modeled as substitutional solutions where the excess term is in the form of the Redlich–Kister polynomial. The four ordered phases are modeled using the NACEF approach taking into account the three order-disorder transitions (<em>B</em>19/<em>A</em>3, <em>D</em>0<sub>19</sub>/<em>A</em>3 and MoPt<sub>2</sub>/<em>A</em>1). FP calculations, experimental phase equilibria and site occupancies data are used to evaluate the model parameters. The thermodynamic description of the Mo–Pt system obtained in this work agree well with all the available data with a limited number of parameters used.</p></div>\",\"PeriodicalId\":9436,\"journal\":{\"name\":\"Calphad-computer Coupling of Phase Diagrams and Thermochemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-01-26\",\"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/S0364591624000075\",\"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/S0364591624000075","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}
Thermodynamic modeling of the Mo–Pt system based on the NACEF approach
The present work reports on a thermodynamic modeling of the Mo–Pt system using a combined first-principles/CALPHAD approach. First-Principles (FP) calculations are performed to obtain the enthalpies of formation for the four ordered phases of the system (A15, B19, D019 and MoPt2) at 0 K. The liquid, bcc, fcc and hcp phases have been modeled as substitutional solutions where the excess term is in the form of the Redlich–Kister polynomial. The four ordered phases are modeled using the NACEF approach taking into account the three order-disorder transitions (B19/A3, D019/A3 and MoPt2/A1). FP calculations, experimental phase equilibria and site occupancies data are used to evaluate the model parameters. The thermodynamic description of the Mo–Pt system obtained in this work agree well with all the available data with a limited number of parameters used.
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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