Zhi Liang, Ursula Kattner, Kamal Choudharry, Francesca Tavazza, Carelyn Campbell
{"title":"利用有序体心立方相的四子晶格描述和密度泛函理论数据评估 Ti-Al、Ti-Fe 和 Ti-Al-Fe 系统的热力学性能","authors":"Zhi Liang, Ursula Kattner, Kamal Choudharry, Francesca Tavazza, Carelyn Campbell","doi":"10.1007/s11669-024-01124-9","DOIUrl":null,"url":null,"abstract":"<div><p>A thermodynamic description of the Ti-Al-Fe system was established with reassessed Ti-Al and Ti-Fe binary systems using density function theory (DFT) data. All stable and metastable end members of BCC_B2, BCC_D0<sub>3</sub>/B32, BCC_L2<sub>1</sub>, inverse BCC_L2<sub>1</sub>, Laves C14, D0<sub>19</sub>-Ti<sub>3</sub>Al, L1<sub>0</sub>-TiAl, Ti Al<sub>2</sub>, Ti<sub>3</sub>Al<sub>5</sub>, D0<sub>22</sub>-TiAl<sub>3</sub>, τ<sub>2</sub> and τ<sub>3</sub> in the Ti-Al, Ti-Fe and Ti-Al-Fe systems were energetically defined with available experimental data and DFT calculations, reaching reasonable consistency. The ternary description was used to successfully calculate the A2-B2-L2<sub>1</sub> transformation in Fe-rich corner and A2-B2 transformation in Ti-rich corner, allowing the design of Ti-rich and Fe-rich alloys in this system.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"45 3","pages":"732 - 756"},"PeriodicalIF":1.5000,"publicationDate":"2024-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11669-024-01124-9.pdf","citationCount":"0","resultStr":"{\"title\":\"Thermodynamic Assessments of Ti-Al, Ti-Fe, and Ti-Al-Fe Systems with Four-Sublattice Description of Ordered Body-Centered Cubic Phase and Density Functional Theory Data\",\"authors\":\"Zhi Liang, Ursula Kattner, Kamal Choudharry, Francesca Tavazza, Carelyn Campbell\",\"doi\":\"10.1007/s11669-024-01124-9\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>A thermodynamic description of the Ti-Al-Fe system was established with reassessed Ti-Al and Ti-Fe binary systems using density function theory (DFT) data. All stable and metastable end members of BCC_B2, BCC_D0<sub>3</sub>/B32, BCC_L2<sub>1</sub>, inverse BCC_L2<sub>1</sub>, Laves C14, D0<sub>19</sub>-Ti<sub>3</sub>Al, L1<sub>0</sub>-TiAl, Ti Al<sub>2</sub>, Ti<sub>3</sub>Al<sub>5</sub>, D0<sub>22</sub>-TiAl<sub>3</sub>, τ<sub>2</sub> and τ<sub>3</sub> in the Ti-Al, Ti-Fe and Ti-Al-Fe systems were energetically defined with available experimental data and DFT calculations, reaching reasonable consistency. The ternary description was used to successfully calculate the A2-B2-L2<sub>1</sub> transformation in Fe-rich corner and A2-B2 transformation in Ti-rich corner, allowing the design of Ti-rich and Fe-rich alloys in this system.</p></div>\",\"PeriodicalId\":657,\"journal\":{\"name\":\"Journal of Phase Equilibria and Diffusion\",\"volume\":\"45 3\",\"pages\":\"732 - 756\"},\"PeriodicalIF\":1.5000,\"publicationDate\":\"2024-06-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://link.springer.com/content/pdf/10.1007/s11669-024-01124-9.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Phase Equilibria and Diffusion\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11669-024-01124-9\",\"RegionNum\":4,\"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":"Journal of Phase Equilibria and Diffusion","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s11669-024-01124-9","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Thermodynamic Assessments of Ti-Al, Ti-Fe, and Ti-Al-Fe Systems with Four-Sublattice Description of Ordered Body-Centered Cubic Phase and Density Functional Theory Data
A thermodynamic description of the Ti-Al-Fe system was established with reassessed Ti-Al and Ti-Fe binary systems using density function theory (DFT) data. All stable and metastable end members of BCC_B2, BCC_D03/B32, BCC_L21, inverse BCC_L21, Laves C14, D019-Ti3Al, L10-TiAl, Ti Al2, Ti3Al5, D022-TiAl3, τ2 and τ3 in the Ti-Al, Ti-Fe and Ti-Al-Fe systems were energetically defined with available experimental data and DFT calculations, reaching reasonable consistency. The ternary description was used to successfully calculate the A2-B2-L21 transformation in Fe-rich corner and A2-B2 transformation in Ti-rich corner, allowing the design of Ti-rich and Fe-rich alloys in this system.
期刊介绍：
The most trusted journal for phase equilibria and thermodynamic research, ASM International''s Journal of Phase Equilibria and Diffusion features critical phase diagram evaluations on scientifically and industrially important alloy systems, authored by international experts.
The Journal of Phase Equilibria and Diffusion is critically reviewed and contains basic and applied research results, a survey of current literature and other pertinent articles. The journal covers the significance of diagrams as well as new research techniques, equipment, data evaluation, nomenclature, presentation and other aspects of phase diagram preparation and use.
Content includes information on phenomena such as kinetic control of equilibrium, coherency effects, impurity effects, and thermodynamic and crystallographic characteristics. The journal updates systems previously published in the Bulletin of Alloy Phase Diagrams as new data are discovered.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
