Journal of Phase Equilibria and Diffusion最新文献_第4页

Software Tools for Integrating Special Quasirandom Structures and the Cluster Variation Method into the CALPHAD Formalism 将特殊准随机结构和聚类变分方法集成到CALPHAD形式的软件工具

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-09-26 DOI: 10.1007/s11669-024-01151-6

Sayan Samanta, Axel van de Walle

{"title":"Software Tools for Integrating Special Quasirandom Structures and the Cluster Variation Method into the CALPHAD Formalism","authors":"Sayan Samanta, Axel van de Walle","doi":"10.1007/s11669-024-01151-6","DOIUrl":"10.1007/s11669-024-01151-6","url":null,"abstract":"<div><p>The CALPHAD method provides an effective way to parameterize alloy free energies computed from first-principles. While the Special Quasirandom Structure (SQS) formalism offers a natural and efficient tool to generate input data for disordered solid solution phases, accounting for Short Range Order (SRO) effects in a computationally efficient way presents a challenge. In this work we introduce a <span>Python</span> based software pipeline which utilize the Cluster Variation Method (CVM) method in tandem with the SQS formalism to determine closed-form nonlinear expressions for temperature-dependent SRO corrections to the formation free energies. Our approach, which implements the CVM to any level of accuracy, has been integrated into the sqs2tdb software pipeline. As a proof of concept, we perform a thermodynamic assessment of the Ir-Ru binary alloy with SRO correction and show its effectiveness in accurately reproducing the known experimental phase diagram. We also perform SRO corrections to an equimolar MoNbTaVW SQS and show significant SRO effects at temperatures far above room temperature.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"45 6","pages":"1116 - 1129"},"PeriodicalIF":1.5,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142870338","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Isothermal Phase Diagram of CaO-SiO2-Nb2O5-5 wt.% Fe2O3-TiO2 System at 1100 °C 1100 °C 时 CaO-SiO2-Nb2O5-5 wt.% Fe2O3-TiO2 体系的等温相图

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-09-26 DOI: 10.1007/s11669-024-01138-3

Zhengyue Liu, Lifeng Sun, Xu Pan, Maofa Jiang

{"title":"Isothermal Phase Diagram of CaO-SiO2-Nb2O5-5 wt.% Fe2O3-TiO2 System at 1100 °C","authors":"Zhengyue Liu, Lifeng Sun, Xu Pan, Maofa Jiang","doi":"10.1007/s11669-024-01138-3","DOIUrl":"10.1007/s11669-024-01138-3","url":null,"abstract":"<div><p>The phase diagram of the CaO-SiO<sub>2</sub>-Nb<sub>2</sub>O<sub>5</sub>-Fe<sub>2</sub>O<sub>3</sub>-TiO<sub>2</sub> slag system has important significance for guiding the recycling and utilization processes of metallurgical slags containing niobium and titanium. In this paper, high-temperature equilibrium experiments were conducted at 1100 °C in air atmosphere to investigate the phase equilibria of the CaO-SiO<sub>2</sub>-Nb<sub>2</sub>O<sub>5</sub>-Fe<sub>2</sub>O<sub>3</sub>-TiO<sub>2</sub> slag system. According to the experimental results, the liquidus surfaces of the liquid + CaTiO<sub>3</sub> and liquid + SiO<sub>2</sub> equilibrium coexistence regions in the CaO-SiO<sub>2</sub>-Nb<sub>2</sub>O<sub>5</sub>-5wt.% Fe<sub>2</sub>O<sub>3</sub>-TiO<sub>2</sub> system at 1100 °C in air atmosphere were determined using interpolation and function fitting methods. Finally, the 1100 °C isothermal phase diagrams of the CaO-SiO<sub>2</sub>-Nb<sub>2</sub>O<sub>5</sub>-5 wt.% Fe<sub>2</sub>O<sub>3</sub>-TiO<sub>2</sub> system were plotted. The composition range of liquid phase region was determined, and the positional relationships of the seven other equilibrium coexistence regions were illustrated.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"45 5","pages":"849 - 862"},"PeriodicalIF":1.5,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142443265","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Thermodynamic, Structural and Surface Properties of Cd-Na Alloys in Liquid State

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-09-24 DOI: 10.1007/s11669-024-01154-3

Upendra Mehta, Indira Bharati, Devendra Adhikari

{"title":"Thermodynamic, Structural and Surface Properties of Cd-Na Alloys in Liquid State","authors":"Upendra Mehta, Indira Bharati, Devendra Adhikari","doi":"10.1007/s11669-024-01154-3","DOIUrl":"10.1007/s11669-024-01154-3","url":null,"abstract":"<div><p>The Redlich–Kister polynomial equation was employed to optimize the temperature-dependent interaction parameters for excess Gibbs energy of mixing of the Cd-Na binary liquid alloy, utilizing experimental data on enthalpy and excess entropy of mixing. These parameters were used to evaluate thermodynamic properties such as Gibbs energy of mixing, enthalpy of mixing, and component activity in alloys at 673 K, 773 K, and 873 K. Structural properties like concentration fluctuations in the long wavelength limit and Warren–Cowely short range order parameter were also studied using these parameters. The Butler equation with interaction energy parameters was used to study the surface tension and surface composition of the alloys at the aforementioned temperatures. Experimental results confirmed the predicted values of excess Gibbs energy of mixing, enthalpy of mixing, and activity of mixing. Additionally, the excess Gibbs energy of mixing value changed from positive to negative with increased Cd compositions in the alloy. The enthalpy of mixing of the alloys was negative for all compositions. The concentration fluctuation in the long wavelength limit shifted toward optimal values at high temperatures. The surface tension of the alloys increased non-linearly with the bulk composition of Cd.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 1","pages":"91 - 99"},"PeriodicalIF":1.5,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143638395","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 Field Study of Discontinuous Precipitation in a Miscibility Gap System 混相间隙体系不连续析出的相场研究

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-09-24 DOI: 10.1007/s11669-024-01155-2

Deepjyoti Mukherjee, Henrik Larsson, Joakim Odqvist

引用次数: 0

On the Interactive Use of the Method of Constrained Equilibria in FactSage 论 FactSage 中受限均衡法的互动使用

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-09-19 DOI: 10.1007/s11669-024-01141-8

Klaus Hack, Pertti Koukkari, Moritz to Baben

引用次数: 0

Experimental Measurements and Kinetic Investigation of Fe-Al Alloy Layer During the Galvanizing Process 镀锌过程中铁铝合金层的实验测量和动力学研究

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-09-18 DOI: 10.1007/s11669-024-01153-4

Chengliang Xu, Huaxiang Teng, Yun Han, Guangrui Jiang, Huasai Liu, Yan Li

{"title":"Experimental Measurements and Kinetic Investigation of Fe-Al Alloy Layer During the Galvanizing Process","authors":"Chengliang Xu, Huaxiang Teng, Yun Han, Guangrui Jiang, Huasai Liu, Yan Li","doi":"10.1007/s11669-024-01153-4","DOIUrl":"10.1007/s11669-024-01153-4","url":null,"abstract":"<div><p>Lack of coating adhesion and bare spot defects of hot-dip galvanized steel plates were experimentally investigated, and the Fe-Al alloy layer was analyzed by both experimental methods and kinetic calculations. Scanning electron microscopy, electron probe micro-analyzer and glow discharge spectrometer method were utilized to determine the microstructures and the distribution of elements of the galvanized steel plates. It is discovered that lack of coating adhesion and bare spot defects depend on the quality of the Fe-Al alloy layer. Fe-Al alloy layer (alias inhibition layer) affects the adhesiveness of the alloy coating to the steel plate, and prevents the interdiffusion process of elements between the zinc pot and the coated steel. The kinetic analysis was carried out by means of CALPHAD (CALculation of PHAse Diagrams) method. Because the main constitutuent of Fe-Al alloy layer is Fe<sub>2</sub>Al<sub>5</sub> phase when the Al content in the liquid Zn is kept below 1 wt.%, diffusion models with Fe<sub>2</sub>Al<sub>5</sub> were constructed to investigate the element distribution during the galvanizing process, and the calculated results can reasonably predict the element distribution trend in both the alloy coating and the steel plate. It is shown that besides the wetting reactions of Fe and Al during the galvanizing process, the diffusion behavior of elements also influences the coating quality. In summary, the appropriate control of Fe-Al alloy layer can prominently benefit the surface quality of the galvanized coatings, and the manufacturing parameters, such as strip speed, galvanizing time and zinc pot temperature, act as important factors on the formation of the Fe-Al alloy layer. The optimum combination of the aforementioned parameters may contribute to the improvement of the coating quality.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"45 5","pages":"916 - 928"},"PeriodicalIF":1.5,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142266556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 Journal of Phase Equilibria and Diffusion Announces New Associate Editor 相平衡与扩散》杂志宣布新任副主编

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-09-14 DOI: 10.1007/s11669-024-01147-2

引用次数: 0

Liquidus Surface and Melting Diagram of the Hf-Rh-Ir System Hf-Rh-Ir 系统的液面和熔化示意图

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-09-14 DOI: 10.1007/s11669-024-01149-0

Lyudmila Kriklya, Kostyantyn Korniyenko, Vasyl’ Petyukh, Irina Tikhonova, Victor Novichenko, Anatoliy Samelyuk

{"title":"Liquidus Surface and Melting Diagram of the Hf-Rh-Ir System","authors":"Lyudmila Kriklya, Kostyantyn Korniyenko, Vasyl’ Petyukh, Irina Tikhonova, Victor Novichenko, Anatoliy Samelyuk","doi":"10.1007/s11669-024-01149-0","DOIUrl":"10.1007/s11669-024-01149-0","url":null,"abstract":"<div><p>The liquidus surface, melting diagram (superposition of the liquidus and solidus surfaces) and Scheil diagram of the Hf-Rh-Ir system are presented for the first time based on results of the study of as-cast alloys using optical microscopy, scanning electron microscopy, electron probe microanalysis, differential thermal analysis and x-ray diffraction techniques taking into account the constitution of the solidus surface. In the Hf-Rh-Ir system a continuous series of solid solutions between isostructural compounds Hf<sub>2</sub>Rh and Hf<sub>2</sub>Ir (with the Ti<sub>2</sub>Ni-type structure), high-temperature modifications of compounds HfRh and HfIr (CsCl-type), HfRh<sub>3</sub> and HfIr<sub>3</sub> (AuCu<sub>3</sub>-type), iridium and rhodium (Cu-type), as well as solid solutions based on <i>β</i>Hf, compounds Hf<sub>5</sub>Ir<sub>3</sub> and Hf<sub>3</sub>Rh<sub>5</sub> take part in phase equilibria. Two invariant four-phase reactions (peritectic at 1958 °C and transition at 1655 °C) involving liquid and corresponding three-phase equilibria take place in this system.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"45 5","pages":"879 - 899"},"PeriodicalIF":1.5,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142266596","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Atomistically Informed Phase Field Modeling of Solid-Solid Phase Transformations 固-固相变的原子信息相场建模

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-09-11 DOI: 10.1007/s11669-024-01146-3

Ayush Suhane, Matthias Militzer

引用次数: 0

Preparation of Ni-Zn Ferrite Nanoparticles and Study of Their Properties for Optoelectronic Applications 镍锌铁氧体纳米粒子的制备及其光电应用特性研究

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2024-09-10 DOI: 10.1007/s11669-024-01150-7

R. M. Kershi, A. M. Alsheri, R. M. Attiyah

{"title":"Preparation of Ni-Zn Ferrite Nanoparticles and Study of Their Properties for Optoelectronic Applications","authors":"R. M. Kershi, A. M. Alsheri, R. M. Attiyah","doi":"10.1007/s11669-024-01150-7","DOIUrl":"10.1007/s11669-024-01150-7","url":null,"abstract":"<div><p>Preparation conditions play a key role in tailoring the properties of ceramic materials, including ferrite, to suit efficient industrial and technological applications. This manuscript is concerned with correlating the structural, spectroscopic, optical, transport, and dielectric properties of nickel zinc ferrite nanoparticles (NZNs) to the sintering temperature as an effective preparation condition controlled through the coprecipitation technique. Techniques for studying the various features of the synthesized compounds include x-ray diffraction (XRD), scanning electron microscopy (SEM), Raman spectroscopy, Fourier-transform infrared spectroscopy, ultraviolet-visible spectroscopy, and the LCR bridge. XRD data showed the as-prepared samples' single-phase inverse spinel structure and an increase in crystallinity with increasing sintering temperature. SEM images show the nanosized range with semi-spherical particles for all the NZN fabricated samples. Moreover, Raman spectroscopy results showed that the four distinct active modes (Eg, F2g(2), A1g(2), and A1g(1)) for the NZN compounds have the same lattice strain tendency. The direct and indirect optical energy gap values (2-3.82) eV of the synthesized compounds span a wide range in the visible and ultraviolet spectrum, making them candidates for optoelectronic applications. In general, sintering temperature plays an outstanding role in increasing the values of some features such as crystallite size, optical energy gap, and electrical conductivity, and correspondingly decreasing other features such as unit cell volume dissociation density, absorption bands, and dielectric parameters.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"45 5","pages":"900 - 915"},"PeriodicalIF":1.5,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142186888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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