Journal of Phase Equilibria and Diffusion最新文献_第3页

Correction: Thermodynamic Modeling of the Bi-Se and Bi-Te Binary Systems 修正：Bi-Se和Bi-Te二元体系的热力学模型

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-03-10 DOI: 10.1007/s11669-025-01182-7

Jiaqiang Zhou, Jiong Wang, Biao Hu, Dongyu Cui

引用次数: 0

Correction: 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 修正：用有序体心立方相和密度泛函理论数据的四亚格描述对Ti-Al， Ti-Fe和Ti-Al- fe系统的热力学评估

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-03-08 DOI: 10.1007/s11669-025-01183-6

Zhi Liang, Ursula Kattner, Kamal Choudharry, Francesca Tavazza, Carelyn Campbell

引用次数: 0

Boron Diffusion in Cerium Doped Alpha Titanium and Beta Titanium: First-principles Calculation 硼在铈掺杂α钛和β钛中的扩散：第一性原理计算

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-03-05 DOI: 10.1007/s11669-025-01181-8

Peipei Liu, Qingqing Liu, Xiping Chen, Xuemin Liang

{"title":"Boron Diffusion in Cerium Doped Alpha Titanium and Beta Titanium: First-principles Calculation","authors":"Peipei Liu, Qingqing Liu, Xiping Chen, Xuemin Liang","doi":"10.1007/s11669-025-01181-8","DOIUrl":"10.1007/s11669-025-01181-8","url":null,"abstract":"<div><p>The effects of Ce substitution on boron incorporation and the diffusion mechanisms of the <i>α</i>-Ti and <i>β</i>-Ti phases were studied by first-principles calculations. The interstitial formation energy, diffusion pathways, energy barriers, and diffusion coefficients of B in both Ti and Ce-doped Ti were calculated. The results indicate that the stable adsorption sites for individual B atoms in <i>α</i>-Ti are octahedral interstitial sites. In <i>β</i>-Ti, stable adsorption sites are octahedral interstitial and tetrahedral interstitial sites. The observed anisotropy in B diffusion within <i>α</i>-Ti reveals that diffusion is energetically more favorable along [000ī] direction, where the diffusion coefficient significantly exceeds that along [ī2ī0] direction. Furthermore, the diffusion energy barrier for B along the T-T pathway in <i>β</i>-Ti is 0.905 eV, which is lower than the corresponding value for B in α-Ti, indicating that the β phase is more favorable for B diffusion. Ce-doped reduces the energy barrier of B diffusion and enhances the B diffusion coefficient in both <i>α</i>-Ti and <i>β</i>-Ti. The calculated results indicate that Ce doping enhances the diffusion of B and facilitates the formation of boride layer in the Ti substrate, which is in line with the conclusions of experimental observations.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 2","pages":"252 - 266"},"PeriodicalIF":1.5,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144117568","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

Correction: Experimental Investigation and Thermodynamic Assessment of Phase Equilibria in the Al-Ta-V Ternary System 修正：Al-Ta-V三元体系相平衡的实验研究和热力学评价

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-03-03 DOI: 10.1007/s11669-025-01184-5

Cuiping Wang, Debin Zheng, Zhangcan Zheng, Lianzhang Wu, Jianping Le, Yihui Guo, Yixiong Huang, Jinbin Zhang, Yong Lu, Xingjun Liu

引用次数: 0

Correction: Thermodynamic Assessment of the U-Ti-Zr System and Atomic Mobility of its Bcc Phase 修正：U-Ti-Zr体系的热力学评价及其Bcc相的原子迁移率

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-02-28 DOI: 10.1007/s11669-025-01185-4

Zhehao Qu, Zhenzhi Liu, Yan Zhao, Genfeng Shang, Wei Feng

引用次数: 0

Introducing the JPED John E. Morral Best Paper Award 介绍JPED John E. moral最佳论文奖

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-02-27 DOI: 10.1007/s11669-025-01180-9

引用次数: 0

Thermodynamic Assessment of the U-Ti-Zr System and Atomic Mobility of Its bcc Phase U-Ti-Zr体系的热力学评价及其bcc相的原子迁移率

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-02-24 DOI: 10.1007/s11669-025-01173-8

Zhehao Qu, Zhenzhi Liu, Yan Zhao, Genfeng Shang, Wei Feng

引用次数: 0

Assessing the Influence of DSC Parameters on Accurate Determination of Liquidus and Solidus Temperatures of a Medium Carbon Low-Alloy Steel DSC参数对中碳低合金钢液相和固相温度准确测定的影响

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-02-22 DOI: 10.1007/s11669-025-01178-3

Lydia Benazzouz, Abdelhalim Loucif, Gary Brionne, Chunping Zhang, Paloma Isabel Gallego, Jean-Benoit Lévesque, Naïma Boutarek-Zaourar, Mohammad Jahazi

{"title":"Assessing the Influence of DSC Parameters on Accurate Determination of Liquidus and Solidus Temperatures of a Medium Carbon Low-Alloy Steel","authors":"Lydia Benazzouz, Abdelhalim Loucif, Gary Brionne, Chunping Zhang, Paloma Isabel Gallego, Jean-Benoit Lévesque, Naïma Boutarek-Zaourar, Mohammad Jahazi","doi":"10.1007/s11669-025-01178-3","DOIUrl":"10.1007/s11669-025-01178-3","url":null,"abstract":"<div><p>Differential scanning calorimetry (DSC) is a well-known experimental technique for measuring transformation temperatures such as liquidus and solidus in steels. Precise determination of these temperatures is crucial for accurately setting the solidification model of a large-size casting ingot. Therefore, the objective of this article is to discuss the results obtained with DSC to study the accuracy of determining solidus and liquidus temperatures. In the present study the influences of sample mass, cooling rates and chemical composition were the subject of examination to assess their effects on the variation and reliability of the measured solidus and liquidus for an as-cast steel alloy. The DSC experiments were conducted on two ingot-extracted steel compositions that showed variations, due to macrosegregation. Optical microscopy, scanning electron microscopy equipped with energy dispersive spectroscopy and microhardness measurements were employed to investigate microstructure evolution. Thermodynamic calculations performed using FactSage<sup>®</sup> software showed a significant difference in comparison with the experimental obtained liquidus and solidus temperatures. A 20 mg mass difference increased the solidification interval by 6 °C. Change in the cooling rate resulted in more influence on the deviation of the liquidus temperature than the solidus. Observations revealed an increase in undercooling with the rise in cooling rate, which resulted in shifting the solidification temperature range to lower temperatures. DSC results showed a mass loss after multiple thermal cycles, resulting in notable differences in the liquidus and solidus temperatures, peak shapes, and amplitudes. The results are discussed in terms of their impact in the optimization of large steel ingot casting.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 1","pages":"119 - 132"},"PeriodicalIF":1.5,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143638193","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

Gibbs Energy Modeling of High-Temperature Bornite: Application on Calculation of Phase Equilibria of the Cu-Fe-S System 高温硼铁矿的Gibbs能量模型：在Cu-Fe-S体系相平衡计算中的应用

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-02-14 DOI: 10.1007/s11669-025-01172-9

Peter Waldner

{"title":"Gibbs Energy Modeling of High-Temperature Bornite: Application on Calculation of Phase Equilibria of the Cu-Fe-S System","authors":"Peter Waldner","doi":"10.1007/s11669-025-01172-9","DOIUrl":"10.1007/s11669-025-01172-9","url":null,"abstract":"<div><p>Gibbs energy modeling of high temperature bornite is carried out from liquidus to mediate temperatures at a total pressure of one bar. A three sublattice approach using the compound energy formalism is developed which is consistent with a recently reported critical assessment and optimization of the Cu-S sulfide digenite. The first comprehensive comparison with experimental phase diagram data can be carried out on the basis of an adequate reproduction of the homogeneity range of high-temperature bornite which emanates from digenite into the Cu-Fe-S phase space with a substantial iron solubility. Ternary heat capacity data at the composition of Cu<sub>5</sub>FeS<sub>4</sub>, considered for the first time for Gibbs energy modeling, provides the basis for a reliable extrapolation to lower temperatures. A recently presented two-sublattice model for high-temperature pyrrhotite is adapted for accordance with its limited but relevant copper solubility. Eleven phase diagram sections of the Cu-Fe-S system – five isopleth and six isothermal sections – are calculated over the total ternary composition range for comparison with experimental data available in the literature. Together with further development of the Cu-Fe-S liquid phase model agreement between calculation and experimental data is achieved in a fair to a very satisfactory manner.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 1","pages":"170 - 185"},"PeriodicalIF":1.5,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11669-025-01172-9.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143638366","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Direct Kinetic Monte Carlo Simulations of Interdiffusion 相互扩散的直接动力学蒙特卡罗模拟

IF 1.5 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-02-13 DOI: 10.1007/s11669-025-01176-5

P. Sowa, R. Kozubski, G. E. Murch, I. V. Belova

引用次数: 0