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.
{"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":"10.1016/j.calphad.2025.102883","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":1.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155689","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-23DOI: 10.1016/j.calphad.2025.102884
Haoran Wang , Fengqi Zhou , Tongsheng Zhang , Yusheng Hu , Jian Yang , Zushu Li
To guide the production of rare earth steels and optimization of recycling processes for rare earth solid wastes, the thermodynamic properties of related rare earth oxides containing systems need to be understood. However, only limited thermodynamic data are currently available for such slag systems. Based on the existing experimental data as well as thermodynamic data, thermodynamic descriptions of CaO-SiO2-Ce2O3, CaO-Al2O3-Ce2O3, Al2O3-SiO2-Ce2O3 ternary system and Ce2O3-SiO2 binary system were constructed in current work. The Gibbs energy of liquid slag was modeled by using the Modified Quasichemical Model, and the excess Gibbs energy of solid phases were described with polynomial expansions. The optimized phase diagrams are in good agreement with the experimental data in previous researches.
{"title":"Thermodynamic assessment of CaO-Al2O3-SiO2-Ce2O3 subsystems","authors":"Haoran Wang , Fengqi Zhou , Tongsheng Zhang , Yusheng Hu , Jian Yang , Zushu Li","doi":"10.1016/j.calphad.2025.102884","DOIUrl":"10.1016/j.calphad.2025.102884","url":null,"abstract":"<div><div>To guide the production of rare earth steels and optimization of recycling processes for rare earth solid wastes, the thermodynamic properties of related rare earth oxides containing systems need to be understood. However, only limited thermodynamic data are currently available for such slag systems. Based on the existing experimental data as well as thermodynamic data, thermodynamic descriptions of CaO-SiO<sub>2</sub>-Ce<sub>2</sub>O<sub>3</sub>, CaO-Al<sub>2</sub>O<sub>3</sub>-Ce<sub>2</sub>O<sub>3</sub>, Al<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub>-Ce<sub>2</sub>O<sub>3</sub> ternary system and Ce<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub> binary system were constructed in current work. The Gibbs energy of liquid slag was modeled by using the Modified Quasichemical Model, and the excess Gibbs energy of solid phases were described with polynomial expansions. The optimized phase diagrams are in good agreement with the experimental data in previous researches.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102884"},"PeriodicalIF":1.9,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145119041","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-15DOI: 10.1016/j.calphad.2025.102869
Hantong Chen , Qi-Jun Hong , Alexandra Navrotsky , Axel van de Walle
The CALPHAD (CALculation of PHAse Diagram) framework relies heavily on the availability of a well-defined free energy for all possible phases, including metastable and even mechanically unstable phases. However, for phases that exhibit mechanical instability, the determination of the free energy represents a challenge, both experimentally and computationally. This situation hinders the seamless integration of experimental and ab initio thermodynamic data. A newly developed method, named “inflection-detection”, provides a practical computational solution to this problem with a sound theoretical basis. Extending upon existing energy calculations at absolute zero, we provide further evidence of this method’s effectiveness by computing the temperature-dependent free energy references for 22 elemental structures involving mechanically unstable phases and showing that they are reasonably consistent with the (often wide) range of values determined in earlier experimental assessments. This suggests the feasibility of a reliable computation-based reference free energy standard for mechanically unstable pure elements.
{"title":"A computational free energy reference for mechanically unstable phases","authors":"Hantong Chen , Qi-Jun Hong , Alexandra Navrotsky , Axel van de Walle","doi":"10.1016/j.calphad.2025.102869","DOIUrl":"10.1016/j.calphad.2025.102869","url":null,"abstract":"<div><div>The CALPHAD (CALculation of PHAse Diagram) framework relies heavily on the availability of a well-defined free energy for all possible phases, including metastable and even mechanically unstable phases. However, for phases that exhibit mechanical instability, the determination of the free energy represents a challenge, both experimentally and computationally. This situation hinders the seamless integration of experimental and ab initio thermodynamic data. A newly developed method, named “inflection-detection”, provides a practical computational solution to this problem with a sound theoretical basis. Extending upon existing energy calculations at absolute zero, we provide further evidence of this method’s effectiveness by computing the temperature-dependent free energy references for 22 elemental structures involving mechanically unstable phases and showing that they are reasonably consistent with the (often wide) range of values determined in earlier experimental assessments. This suggests the feasibility of a reliable computation-based reference free energy standard for mechanically unstable pure elements.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102869"},"PeriodicalIF":1.9,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145060883","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-13DOI: 10.1016/j.calphad.2025.102881
Daiman Zhu , Xiaohan Liu , Nele Moelans
A thermodynamic description of the Al-Cd-Mg ternary system has been developed using the CALPHAD (CALculation of PHAse Diagrams) approach, based on critical assessment of the three constituent binary systems: Al-Cd, Al-Mg, and Cd-Mg, and considering available experimental data and information on phase equilibria, crystallography, and constitutional information from literature. The solution phases, liquid, Hcp_A3 and Fcc_A1, are modeled using the Redlich-Kister formalism. Ternary solubilities of the binary phases Al3Mg2, Al12Mg17, Al30Mg23 and of the binary ordered phases, Cd3Mg, CdMg and CdMg3, are included. Comparisons between calculated results and experimental data for the liquidus projection and two isothermal sections demonstrate good agreement, confirming that the proposed thermodynamic model reliably reproduces the phase equilibria of the Al-Cd-Mg system. A consistent set of thermodynamic parameters has thus been obtained for application in computation assisted Al-Cd-Mg alloy design.
{"title":"Thermodynamic description of aluminum -cadmium-magnesium system","authors":"Daiman Zhu , Xiaohan Liu , Nele Moelans","doi":"10.1016/j.calphad.2025.102881","DOIUrl":"10.1016/j.calphad.2025.102881","url":null,"abstract":"<div><div>A thermodynamic description of the Al-Cd-Mg ternary system has been developed using the CALPHAD (CALculation of PHAse Diagrams) approach, based on critical assessment of the three constituent binary systems: Al-Cd, Al-Mg, and Cd-Mg, and considering available experimental data and information on phase equilibria, crystallography, and constitutional information from literature. The solution phases, liquid, Hcp_A3 and Fcc_A1, are modeled using the Redlich-Kister formalism. Ternary solubilities of the binary phases Al<sub>3</sub>Mg<sub>2</sub>, Al<sub>12</sub>Mg<sub>17</sub>, Al<sub>30</sub>Mg<sub>23</sub> and of the binary ordered phases, Cd<sub>3</sub>Mg, CdMg and CdMg<sub>3</sub>, are included. Comparisons between calculated results and experimental data for the liquidus projection and two isothermal sections demonstrate good agreement, confirming that the proposed thermodynamic model reliably reproduces the phase equilibria of the Al-Cd-Mg system. A consistent set of thermodynamic parameters has thus been obtained for application in computation assisted Al-Cd-Mg alloy design.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102881"},"PeriodicalIF":1.9,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046915","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-12DOI: 10.1016/j.calphad.2025.102880
Xiaoshu Wang , Ning Wang , Fupeng Liu , Jinfa Liao , Baojun Zhao
Vanadium titanomagnetite (VTM) is a polymetallic ore of significant industrial value, serving as a primary source for iron and vanadium production through high-temperature processes like blast furnace operations. During smelting, the residual components from VTM and flux combine to form CaO-MgO-Al2O3-SiO2-TiO2 slag systems. Accurate determination of slag liquidus temperatures is crucial for optimizing process parameters in industrial applications. This study employs thermodynamic modeling (FactSage) alongside experimental validation to investigate these properties. The experimental approach involves high-temperature equilibration, rapid quenching, and phase composition analysis using electron probe X-ray microanalysis (EPMA). The results provide critical validation of FactSage predictions regarding liquidus temperatures and solid solution formations in the slag system. These findings offer practical guidance for researchers and blast furnace operators in effectively utilizing FactSage for slag property simulations under operational conditions. Furthermore, the study demonstrates the application of pseudo-binary phase diagrams for slag composition optimization.
{"title":"Application and evaluation of thermodynamic modeling on phase equilibria of the CaO–MgO–SiO2–Al2O3–TiO2 system","authors":"Xiaoshu Wang , Ning Wang , Fupeng Liu , Jinfa Liao , Baojun Zhao","doi":"10.1016/j.calphad.2025.102880","DOIUrl":"10.1016/j.calphad.2025.102880","url":null,"abstract":"<div><div>Vanadium titanomagnetite (VTM) is a polymetallic ore of significant industrial value, serving as a primary source for iron and vanadium production through high-temperature processes like blast furnace operations. During smelting, the residual components from VTM and flux combine to form CaO-MgO-Al<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub>-TiO<sub>2</sub> slag systems. Accurate determination of slag liquidus temperatures is crucial for optimizing process parameters in industrial applications. This study employs thermodynamic modeling (FactSage) alongside experimental validation to investigate these properties. The experimental approach involves high-temperature equilibration, rapid quenching, and phase composition analysis using electron probe X-ray microanalysis (EPMA). The results provide critical validation of FactSage predictions regarding liquidus temperatures and solid solution formations in the slag system. These findings offer practical guidance for researchers and blast furnace operators in effectively utilizing FactSage for slag property simulations under operational conditions. Furthermore, the study demonstrates the application of pseudo-binary phase diagrams for slag composition optimization.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102880"},"PeriodicalIF":1.9,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046913","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-04DOI: 10.1016/j.calphad.2025.102871
Sang-Ho Oh , MinAh Baek , Jaemin Wang , Seughyo Noh , Minwoo Kang , Jihye Park , Do Sung Lee , Young-Su Lee , Taewook Na , Byeong-Joo Lee
C14 TiMnx-type alloys are promising hydrogen storage materials. However, their thermodynamic properties during hydrogenation cannot be easily predicted since their thermodynamics has not been modeled. Here, we present a CALPHAD-type thermodynamic description of the C14 TiMn2-H system. A sublattice model, [Mn,Ti]2[Mn,Ti]1[H,Va]3, was adopted for the C14 phase according to a first-principles calculation, and thermodynamic parameters were assessed using experimental pressure-composition-temperature data. The assessed thermodynamic parameter set reproduces the experimental pressure-composition-temperature data of C14 phases across different compositions. The present work provides a basis for thermodynamic modeling of hydrogenation in multicomponent C14 alloys and will contribute to the efficient design of hydrogen storage materials based on C14 alloys.
{"title":"Thermodynamic modeling of hydrogenation of C14 TiMnx alloys","authors":"Sang-Ho Oh , MinAh Baek , Jaemin Wang , Seughyo Noh , Minwoo Kang , Jihye Park , Do Sung Lee , Young-Su Lee , Taewook Na , Byeong-Joo Lee","doi":"10.1016/j.calphad.2025.102871","DOIUrl":"10.1016/j.calphad.2025.102871","url":null,"abstract":"<div><div>C14 TiMn<sub>x</sub>-type alloys are promising hydrogen storage materials. However, their thermodynamic properties during hydrogenation cannot be easily predicted since their thermodynamics has not been modeled. Here, we present a CALPHAD-type thermodynamic description of the C14 TiMn<sub>2</sub>-H system. A sublattice model, [Mn,Ti]<sub>2</sub>[Mn,Ti]<sub>1</sub>[H,Va]<sub>3</sub>, was adopted for the C14 phase according to a first-principles calculation, and thermodynamic parameters were assessed using experimental pressure-composition-temperature data. The assessed thermodynamic parameter set reproduces the experimental pressure-composition-temperature data of C14 phases across different compositions. The present work provides a basis for thermodynamic modeling of hydrogenation in multicomponent C14 alloys and will contribute to the efficient design of hydrogen storage materials based on C14 alloys.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102871"},"PeriodicalIF":1.9,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144989560","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-01DOI: 10.1016/j.calphad.2025.102862
Hans Jürgen Seifert , Andre Schneider
The CALPHAD LI 2024 conference was held in Mannheim, Germany from May 26 to May 31, 2024. We had 203 attendees from 25 countries. The activities in CALPHAD LI included 81 oral presentations, 95 posters, and three software workshops. The topics covered during the conference were gathered in 12 categories.
CALPHAD LI 2024会议于2024年5月26日至31日在德国曼海姆举行。我们有来自25个国家的203名与会者。第二期的活动包括81个口头报告、95张海报和3个软件工作坊。会议议题分为12个类别。
{"title":"Summary report of CALPHAD LI –Mannheim, Germany, May 2024","authors":"Hans Jürgen Seifert , Andre Schneider","doi":"10.1016/j.calphad.2025.102862","DOIUrl":"10.1016/j.calphad.2025.102862","url":null,"abstract":"<div><div>The CALPHAD LI 2024 conference was held in Mannheim, Germany from May 26 to May 31, 2024. We had 203 attendees from 25 countries. The activities in CALPHAD LI included 81 oral presentations, 95 posters, and three software workshops. The topics covered during the conference were gathered in 12 categories.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102862"},"PeriodicalIF":1.9,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145004017","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this study, the Fe–Pt binary system was critically reassessed by means of the CALPHAD technique for the applications of the next-generation data storage media. The liquid and A2 phases were modeled as substitutional solutions. The fcc-based phases (L12–Fe3Pt, L10–FePt, L12–FePt3, and A1) were modeled using the split-compound energy formalism (split-CEF) with four sublattices, where the effect of short-range ordering was taken into account through the reciprocal parameters. The formation enthalpies of the fcc-based phases were reproduced well by introducing the regular terms that represent the second-nearest-neighbor interactions in the fcc lattice. The magnetic excess Gibbs energies described by the Inden model were assessed for the fcc-based ordered and disordered phases. The obtained parameter set in the present work can reproduce satisfactorily the key theoretical and experimental data in this system.
{"title":"Thermodynamic reassessment of the Fe–Pt system","authors":"Marino Tanaka , Mayu Muramatsu , Machiko Ode , Taichi Abe","doi":"10.1016/j.calphad.2025.102868","DOIUrl":"10.1016/j.calphad.2025.102868","url":null,"abstract":"<div><div>In this study, the Fe–Pt binary system was critically reassessed by means of the CALPHAD technique for the applications of the next-generation data storage media. The liquid and A2 phases were modeled as substitutional solutions. The fcc-based phases (L1<sub>2</sub>–Fe<sub>3</sub>Pt, L1<sub>0</sub>–FePt, L1<sub>2</sub>–FePt<sub>3,</sub> and A1) were modeled using the split-compound energy formalism (split-CEF) with four sublattices, where the effect of short-range ordering was taken into account through the reciprocal parameters. The formation enthalpies of the fcc-based phases were reproduced well by introducing the regular terms that represent the second-nearest-neighbor interactions in the fcc lattice. The magnetic excess Gibbs energies described by the Inden model were assessed for the fcc-based ordered and disordered phases. The obtained parameter set in the present work can reproduce satisfactorily the key theoretical and experimental data in this system.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102868"},"PeriodicalIF":1.9,"publicationDate":"2025-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144916417","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-08-27DOI: 10.1016/j.calphad.2025.102867
Stuart C. Ness , Tucker Moore , Steve Kilczewski , Kristopher Behler , Matthew Dunstan , Scott J. McCormack
Oxide-Melt Solution Calorimetry (OMSC) has been used to investigate standard enthalpies of formation in transition metal diborides, a first for the technique. Formation enthalpies for the Group IV and Group V transition metal diborides have been measured (TiB2: ΔfH⦵ = −280 ± 11 kJ/mol, ZrB2: ΔfH⦵ = −328 ± 10 kJ/mol, NbB2: ΔfH⦵ = −245 ± 12 kJ/mol, HfB2: ΔfH⦵ = −336 ± 11 kJ/mol, TaB2: ΔfH⦵ = −195 ± 25 kJ/mol) and compared with good agreement to literature values. Multiple thermochemical pathway confirmations are reported. This data is required for the development of robust diboride phase diagrams for ultra-high temperature applications.
{"title":"Development of oxide melt solution calorimetry for transition metal diborides","authors":"Stuart C. Ness , Tucker Moore , Steve Kilczewski , Kristopher Behler , Matthew Dunstan , Scott J. McCormack","doi":"10.1016/j.calphad.2025.102867","DOIUrl":"10.1016/j.calphad.2025.102867","url":null,"abstract":"<div><div>Oxide-Melt Solution Calorimetry (OMSC) has been used to investigate standard enthalpies of formation in transition metal diborides, a first for the technique. Formation enthalpies for the Group IV and Group V transition metal diborides have been measured (TiB<sub>2</sub>: Δ<sub>f</sub>H<sup>⦵</sup> = −280 ± 11 kJ/mol, ZrB<sub>2</sub>: Δ<sub>f</sub>H<sup>⦵</sup> = −328 ± 10 kJ/mol, NbB<sub>2</sub>: Δ<sub>f</sub>H<sup>⦵</sup> = −245 ± 12 kJ/mol, HfB<sub>2</sub>: Δ<sub>f</sub>H<sup>⦵</sup> = −336 ± 11 kJ/mol, TaB<sub>2</sub>: Δ<sub>f</sub>H<sup>⦵</sup> = −195 ± 25 kJ/mol) and compared with good agreement to literature values. Multiple thermochemical pathway confirmations are reported. This data is required for the development of robust diboride phase diagrams for ultra-high temperature applications.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102867"},"PeriodicalIF":1.9,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144904505","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-08-25DOI: 10.1016/j.calphad.2025.102870
Yunxuan Zhou , Zihao Wang , Wenhui Tao , Yongkang Sun , Junjie Wu , Gang Wang , Yu Xiu , Huiyu Ji , Yulin Liu , Anping Dong , Jie Wang , Jun Wang , Mengmeng Wang , Qi Liu
This study proposes a systematic inverse-design methodology for aluminum alloys, integrating machine learning (ML) with multi-objective optimization. Based on an industrial dataset comprising 3790 alloy records, a database was constructed, incorporating the mass fractions of 14 elements along with 160 weighted atomic descriptors. Forward feature selection identified optimal descriptor subsets-19 features for Brinell hardness(HB) and 14 for electrical conductivity(EC). A comparative assessment of several regression algorithms identified Extreme Gradient Boosting (XGBoost) as the most accurate predictor. The optimized XGBoost models were coupled with the expected-improvement (EI) criterion to construct a multi-objective expected-improvement (MOEI) function, which was subsequently maximized using particle swarm optimization (PSO). This iterative procedure converged on an as-cast alloy composition of Al-5.86Si-1.93Cu-0.56Mn-0.65Mg-0.28Cr-1.67Ni-1.36Zn-0.10Ti-0.92Fe-0.049Sr (wt%), striking an optimal balance between HB and EC. CALPHAD-based thermodynamic calculations and microstructural validation confirmed that the alloy achieves 96.1 HB and 24.4 % IACS. Experimental measurements deviated by less than 3.5 HB and 2.2 % IACS from the predictions, demonstrating that the inverse design workflow can reproduce target properties within experimental uncertainty.
{"title":"Multi-objective optimization design of Al-Si alloys based on machine learning","authors":"Yunxuan Zhou , Zihao Wang , Wenhui Tao , Yongkang Sun , Junjie Wu , Gang Wang , Yu Xiu , Huiyu Ji , Yulin Liu , Anping Dong , Jie Wang , Jun Wang , Mengmeng Wang , Qi Liu","doi":"10.1016/j.calphad.2025.102870","DOIUrl":"10.1016/j.calphad.2025.102870","url":null,"abstract":"<div><div>This study proposes a systematic inverse-design methodology for aluminum alloys, integrating machine learning (ML) with multi-objective optimization. Based on an industrial dataset comprising 3790 alloy records, a database was constructed, incorporating the mass fractions of 14 elements along with 160 weighted atomic descriptors. Forward feature selection identified optimal descriptor subsets-19 features for Brinell hardness(HB) and 14 for electrical conductivity(EC). A comparative assessment of several regression algorithms identified Extreme Gradient Boosting (XGBoost) as the most accurate predictor. The optimized XGBoost models were coupled with the expected-improvement (EI) criterion to construct a multi-objective expected-improvement (MOEI) function, which was subsequently maximized using particle swarm optimization (PSO). This iterative procedure converged on an as-cast alloy composition of Al-5.86Si-1.93Cu-0.56Mn-0.65Mg-0.28Cr-1.67Ni-1.36Zn-0.10Ti-0.92Fe-0.049Sr (wt%), striking an optimal balance between HB and EC. CALPHAD-based thermodynamic calculations and microstructural validation confirmed that the alloy achieves 96.1 HB and 24.4 % IACS. Experimental measurements deviated by less than 3.5 HB and 2.2 % IACS from the predictions, demonstrating that the inverse design workflow can reproduce target properties within experimental uncertainty.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102870"},"PeriodicalIF":1.9,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144893462","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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