Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献_第9页

Multicomponent cluster variation method: Application to high entropy alloys 多组分聚类变分法在高熵合金中的应用

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-01 Epub Date: 2025-03-20 DOI: 10.1016/j.calphad.2025.102825

Vikas Jindal, Shrikant Lele

{"title":"Multicomponent cluster variation method: Application to high entropy alloys","authors":"Vikas Jindal, Shrikant Lele","doi":"10.1016/j.calphad.2025.102825","DOIUrl":"10.1016/j.calphad.2025.102825","url":null,"abstract":"<div><div>Cluster expansion, a method commonly used in computational thermodynamics, expresses the configurational properties of alloys as a sum of products of correlation functions and cluster expansion coefficients (CECs). The CECs are defined using a basis in configurational space that is not unique and changes during the extension of the generalized Ising model from binary alloys to multicomponent alloys. In contrast to the CALPHAD formulation, this change severely restricts the development and use of CEC-based databases. To address this, a new framework is introduced where lower-order CECs remain unchanged in higher-order systems. This is achieved by choosing configurational variables (and corresponding CECs) which are not dependent on a particular choice of basis as correlation functions (CFs). Such a set is provided by cluster variables (CVs), which represent the fraction of cluster configurations of various types. A carefully selected subset of independent CVs is chosen as CFs. Completeness of the basis is demonstrated by deriving expressions for all remaining CVs in terms of these new CFs for disordered bcc, fcc, and hcp structures. A set of CECs for the bcc phase of the Nb-Ti-V-Zr system has been developed using this new formulation. Optimized CECs of all binary and ternary subsystems of the Nb-Ti-V-Zr have been used in its construction. This is a crucial step towards creating a self-consistent computational thermodynamics database. The utility of the Nb-Ti-V-Zr database was demonstrated through calculations of thermodynamic quantities, SRO parameters, and phase diagrams. Additionally, a procedure is outlined to transform existing CALPHAD databases to CEC-based databases under certain assumptions.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102825"},"PeriodicalIF":1.9,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143679058","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}

引用次数: 0

Interdiffusion coefficients and atomic mobilities in the bcc phase of the Ti-Fe-Mo system Ti-Fe-Mo体系bcc相的相互扩散系数和原子迁移率

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-01 Epub Date: 2025-04-15 DOI: 10.1016/j.calphad.2025.102829

Hongyu Zhang , Zhe Yuan , Fali Liu , Weimin Bai , Yuan Yuan , Maohua Rong , Jiang Wang , Ligang Zhang , Libin Liu

{"title":"Interdiffusion coefficients and atomic mobilities in the bcc phase of the Ti-Fe-Mo system","authors":"Hongyu Zhang , Zhe Yuan , Fali Liu , Weimin Bai , Yuan Yuan , Maohua Rong , Jiang Wang , Ligang Zhang , Libin Liu","doi":"10.1016/j.calphad.2025.102829","DOIUrl":"10.1016/j.calphad.2025.102829","url":null,"abstract":"<div><div>Establishing the atomic mobility database for the Ti-Fe-Mo system is essential for analyzing and simulating diffusion-controlled processes in novel low-cost biomedical titanium alloys. In this study, twelve sets of diffusion couples were prepared at annealing temperatures of 1273 K, 1323 K, and 1373 K, with annealing time of 24 h, 10 h, and 6 h, respectively. The compositional distance profiles at the diffusion couple interfaces were measured using an Electro Probe Micro-Analysis (EPMA). Numerical inverse methods were applied to calculate diffusion coefficients in a high-throughput method, complemented by the Matano-Kirkaldy approach to determine diffusion coefficients at diffusion couple intersections. The results from both methods demonstrated strong agreement. Based on accurate thermodynamic descriptions and diffusion coefficients, the kinetic parameters of the Ti-Fe-Mo sub-binary systems were re-evaluated. Using HitDIC software in conjunction with compositional distance profiles, the atomic mobility database for this system was ultimately established. Additionally, the frequency factor and activation energy, vary with composition, can be derived using the Arrhenius equation.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102829"},"PeriodicalIF":1.9,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143829649","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}

引用次数: 0

A new algorithm to optimize thermodynamic parameters: Application to the Ag-Pd and La-C systems 优化热力学参数的新算法：银-钯和喇-钴体系的应用

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-01 Epub Date: 2025-03-03 DOI: 10.1016/j.calphad.2025.102810

Xinyi Zhang , Liang Zhang , Taibai Fu , Jiangxing Wang , Bo Wang , Ziqing Xie , Yuling Liu , Yong Du

引用次数: 0

Experimental investigation and thermodynamic calculation of the B-Co-Ti ternary system B-Co-Ti三元体系的实验研究与热力学计算

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-01 Epub Date: 2025-03-17 DOI: 10.1016/j.calphad.2025.102819

Xuemei Ouyang , Quan wang , Fucheng Yin , Yuling Shi , Jingxian Hu

{"title":"Experimental investigation and thermodynamic calculation of the B-Co-Ti ternary system","authors":"Xuemei Ouyang , Quan wang , Fucheng Yin , Yuling Shi , Jingxian Hu","doi":"10.1016/j.calphad.2025.102819","DOIUrl":"10.1016/j.calphad.2025.102819","url":null,"abstract":"<div><div>The phase equilibrium of the B-Co-Ti ternary system is important for the preparation and development of Co-containing TiB<sub>2</sub>-based ceramics. To obtain the liquidus projection, 54 kinds of as-cast alloys were prepared via arc melting. The microstructures and solidification paths of the 54 kinds of alloys were analyzed by scanning electron microscopy, electron probe microanalysis, X-ray diffraction and differential scanning calorimetry. The results show that the proposed liquidus projection of the B-Co-Ti ternary system contains 15 primary precipitation regions: BCC, CoTi<sub>2</sub>, CoTi, Co<sub>2</sub>Ti, Co<sub>3</sub>Ti, αCo, TiB, Ti<sub>3</sub>B<sub>4</sub>, TiB<sub>2</sub>, (B), CoB, Co<sub>2</sub>B, Co<sub>3</sub>B, τ<sub>1</sub> and τ<sub>2</sub>. Six E-type and nine U-type ternary invariant reactions are suggested on the basis of experimental data. The thermodynamic calculation of the B-Co-Ti ternary system was carried out, and a set of self-consistent thermodynamic parameters was obtained. The calculated liquidus projection and 800 °C isothermal sections are in good agreement with the experimental data.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102819"},"PeriodicalIF":1.9,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632063","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}

引用次数: 0

Phase transformation temperatures of Sn-Ag-Bi-Cu quaternary system Sn-Ag-Bi-Cu四元体系相变温度

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-01 Epub Date: 2025-03-21 DOI: 10.1016/j.calphad.2025.102822

Sinn-wen Chen , Yi-An Lee , Cheng-Hsi Ho , Jun Zhu , Hsin-Chieh Huang , Te-Wei Lin , Chuan Zhang

引用次数: 0

Experimental determination and thermodynamic description of the Fe–Nb–Zr system Fe-Nb-Zr体系的实验测定与热力学描述

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-01 Epub Date: 2025-04-29 DOI: 10.1016/j.calphad.2025.102831

Ziyu Cao , Lei Zou , Huimin Zheng , Cuiping Guo , Zhenmin Du

引用次数: 0

Identifying independent components and internal process order parameters in nonequilibrium multicomponent nonstoichiometric compounds 鉴定非平衡多组分非计量化合物的独立组分和内部过程序参数

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-01 Epub Date: 2025-03-01 DOI: 10.1016/j.calphad.2025.102807

Yanzhou Ji , Yueze Tan , Long-Qing Chen

引用次数: 0

Phase diagram evaluation and experimental characterization of the Al-Bi-Ge ternary system Al-Bi-Ge三元体系的相图评价与实验表征

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-01 Epub Date: 2025-05-02 DOI: 10.1016/j.calphad.2025.102834

Veljko Minic , Miljana Popovic , Milena Zecevic , Jelena Miladinovic , Aleksandar Djordjevic

{"title":"Phase diagram evaluation and experimental characterization of the Al-Bi-Ge ternary system","authors":"Veljko Minic , Miljana Popovic , Milena Zecevic , Jelena Miladinovic , Aleksandar Djordjevic","doi":"10.1016/j.calphad.2025.102834","DOIUrl":"10.1016/j.calphad.2025.102834","url":null,"abstract":"<div><div>In this work, the ternary system Al-Bi-Ge has been studied. Phase diagrams were calculated using Pandat software while experimentally tested alloys come from three vertical and two isothermal sections. The three vertical sections Al-BiGe, Bi-AlGe and Ge-AlBi were investigated by differential thermal analysis (DTA) and experimental phase diagrams were compared with calculated ones based on the experimental results. Selected alloys from the isothermal section at 400 °C and as-cast samples were investigated by X-ray diffraction (XRD) and energy dispersive spectrometry (EDS). The microstructure of the investigated samples was characterized by optical microscopy (OM) and the scanning electron microscopy (SEM). The microstructure of all samples annealed at 400 °C, consists of three phases L, (Al) and (Ge), while in the microstructure of as-cast samples phases (Al), (Bi) and (Ge) are detected. Microstructure of as-cast samples were compared with calculated isothermal section at 25 °C. Brinell hardness, electrical conductivity and electrical resistivity were measured for selected ternary alloys. Based on the experimental values and using a suitable mathematical model, these properties were predicted by RSM methodology for all composition ranges.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102834"},"PeriodicalIF":1.9,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899529","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}

引用次数: 0

Application of polyhedron model to predict heat capacity of mixed oxides 多面体模型在混合氧化物热容预测中的应用

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-01 Epub Date: 2025-05-20 DOI: 10.1016/j.calphad.2025.102836

Jesus Alejandro Arias-Hernandez , Sun Yong Kwon , Elmira Moosavi-Khoonsari

{"title":"Application of polyhedron model to predict heat capacity of mixed oxides","authors":"Jesus Alejandro Arias-Hernandez , Sun Yong Kwon , Elmira Moosavi-Khoonsari","doi":"10.1016/j.calphad.2025.102836","DOIUrl":"10.1016/j.calphad.2025.102836","url":null,"abstract":"<div><div>The heat capacity of mixed oxides can be estimated using a linear summation of the heat capacities of their structural constituent polyhedra. This approach is particularly useful for hygroscopic and volatile oxides, where experimental data can be difficult to obtain. The present work aims to enhance the polyhedron model (PM) by incorporating contributions from second-order transitions, including magnetic and site order-disorders, into <span><math><mrow><msub><mi>C</mi><mi>p</mi></msub></mrow></math></span> and expanding it to include ZnO and PbO-containing systems in comparison to the previous version of the model. A regression analysis was performed over the new dataset consisting of the properties of 85 compounds in the system Li-Na-K-Ca-Mg-Mn-Fe-Pb-Zn-Al-Ti-Si-O to obtain optimized <span><math><mrow><msub><mi>C</mi><mi>p</mi></msub></mrow></math></span> for 20 constituent polyhedra. We validate the updated PM against experimental data, demonstrating an overall improvement between 7 and 9 % in the estimation of <span><math><mrow><msub><mi>C</mi><mi>p</mi></msub></mrow></math></span> compared to the previous version of the model. We also compare the updated model with well-established models in the literature, such as the Neumann-Kopp Rule, and ab-initio calculations. The PM shows higher precision than NKR and the linear summation nature of PM endows the model with simplicity which contrasts with ab-initio calculations. Additionally, the model has demonstrated an inherent self-correction capability relative to the original input values, as shown for K<sub>2</sub>Si<sub>4</sub>O<sub>9</sub>. The model is also applied to predict the heat capacity of 10 compounds in the Na<sub>2</sub>O-PbO-SiO<sub>2</sub> and Na<sub>2</sub>O-ZnO-SiO<sub>2</sub> systems, where experimental data are lacking.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"89 ","pages":"Article 102836"},"PeriodicalIF":1.9,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144090365","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}

引用次数: 0

The SGTE collection of binary datasets 二进制数据集的SGTE集合

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-06-01 Epub Date: 2025-05-12 DOI: 10.1016/j.calphad.2025.102833

Bengt Hallstedt

引用次数: 0