{"title":"MgO-Al2O3-P2O5体系的实验研究及热力学评价","authors":"Caisheng Guo , Fengyang Gao , Caicai Zhang , Tengfei Deng","doi":"10.1016/j.calphad.2025.102883","DOIUrl":null,"url":null,"abstract":"<div><div>The phase relationships of the MgO-Al<sub>2</sub>O<sub>3</sub>-P<sub>2</sub>O<sub>5</sub> system at 1473 K was determined using the quenching method. The ternary compound MgAl(PO<sub>4</sub>)O was considered in this study, which had not been addressed in previous reports. The phase diagram of the MgO-Al<sub>2</sub>O<sub>3</sub>-P<sub>2</sub>O<sub>5</sub> system was thermodynamically assessed using the CALculation of PHAse Diagram (CALPHAD) method with Thermo-Calc software, incorporating both the experimental data from this study and existing literature data. An ionic two-sublattice model, (Mg<sup>+2</sup>, Al<sup>+3</sup>)<sub>P</sub>(O<sup>−2</sup>,AlO<sub>2</sub><sup>−1</sup>,PO<sub>4</sub><sup>−3</sup>,PO<sub>7/2</sub><sup>−2</sup>,PO<sub>3</sub><sup>−1</sup>,PO<sub>5/2</sub>)<sub>Q</sub> was used to described the liquid phase of the MgO-Al<sub>2</sub>O<sub>3</sub>-P<sub>2</sub>O<sub>5</sub> system. The excess Gibbs energy was formulated by the Redlich-Kister expression. All solid intermediate compounds containing phosphorus were treated as stoichiometric compounds. The Gibbs energy of intermediate compounds could be modeled following Neumann-Kopp's rule. A set of self-consistent thermodynamic parameters for the MgO-Al<sub>2</sub>O<sub>3</sub>-P<sub>2</sub>O<sub>5</sub> system was obtained and the calculated phase diagrams were in good agreement with the experimental data. This work contributes to the construction of the database for high-order systems, thereby facilitating the synthesis of phosphorus-containing materials.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102883"},"PeriodicalIF":1.9000,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Experimental study and thermodynamic assessment of the MgO-Al2O3-P2O5 system\",\"authors\":\"Caisheng Guo , Fengyang Gao , Caicai Zhang , Tengfei Deng\",\"doi\":\"10.1016/j.calphad.2025.102883\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The phase relationships of the MgO-Al<sub>2</sub>O<sub>3</sub>-P<sub>2</sub>O<sub>5</sub> system at 1473 K was determined using the quenching method. The ternary compound MgAl(PO<sub>4</sub>)O was considered in this study, which had not been addressed in previous reports. The phase diagram of the MgO-Al<sub>2</sub>O<sub>3</sub>-P<sub>2</sub>O<sub>5</sub> system was thermodynamically assessed using the CALculation of PHAse Diagram (CALPHAD) method with Thermo-Calc software, incorporating both the experimental data from this study and existing literature data. An ionic two-sublattice model, (Mg<sup>+2</sup>, Al<sup>+3</sup>)<sub>P</sub>(O<sup>−2</sup>,AlO<sub>2</sub><sup>−1</sup>,PO<sub>4</sub><sup>−3</sup>,PO<sub>7/2</sub><sup>−2</sup>,PO<sub>3</sub><sup>−1</sup>,PO<sub>5/2</sub>)<sub>Q</sub> was used to described the liquid phase of the MgO-Al<sub>2</sub>O<sub>3</sub>-P<sub>2</sub>O<sub>5</sub> system. The excess Gibbs energy was formulated by the Redlich-Kister expression. All solid intermediate compounds containing phosphorus were treated as stoichiometric compounds. The Gibbs energy of intermediate compounds could be modeled following Neumann-Kopp's rule. A set of self-consistent thermodynamic parameters for the MgO-Al<sub>2</sub>O<sub>3</sub>-P<sub>2</sub>O<sub>5</sub> system was obtained and the calculated phase diagrams were in good agreement with the experimental data. This work contributes to the construction of the database for high-order systems, thereby facilitating the synthesis of phosphorus-containing materials.</div></div>\",\"PeriodicalId\":9436,\"journal\":{\"name\":\"Calphad-computer Coupling of Phase Diagrams and Thermochemistry\",\"volume\":\"91 \",\"pages\":\"Article 102883\"},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2025-09-25\",\"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/S0364591625000860\",\"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/S0364591625000860","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}
Experimental study and thermodynamic assessment of the MgO-Al2O3-P2O5 system
The phase relationships of the MgO-Al2O3-P2O5 system at 1473 K was determined using the quenching method. The ternary compound MgAl(PO4)O was considered in this study, which had not been addressed in previous reports. The phase diagram of the MgO-Al2O3-P2O5 system was thermodynamically assessed using the CALculation of PHAse Diagram (CALPHAD) method with Thermo-Calc software, incorporating both the experimental data from this study and existing literature data. An ionic two-sublattice model, (Mg+2, Al+3)P(O−2,AlO2−1,PO4−3,PO7/2−2,PO3−1,PO5/2)Q was used to described the liquid phase of the MgO-Al2O3-P2O5 system. The excess Gibbs energy was formulated by the Redlich-Kister expression. All solid intermediate compounds containing phosphorus were treated as stoichiometric compounds. The Gibbs energy of intermediate compounds could be modeled following Neumann-Kopp's rule. A set of self-consistent thermodynamic parameters for the MgO-Al2O3-P2O5 system was obtained and the calculated phase diagrams were in good agreement with the experimental data. This work contributes to the construction of the database for high-order systems, thereby facilitating the synthesis of phosphorus-containing materials.
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.