Journal of Phase Equilibria and Diffusion最新文献_第6页

Journal of Phase Equilibria and Diffusion Announces New Associate Editor 相平衡与扩散杂志宣布新的副主编

IF 1.7 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-09-29 DOI: 10.1007/s11669-025-01211-5

引用次数: 0

Atomic Kinetic Monte Carlo Simulations Reveal Solute-Vacancy Dynamics in Aluminum and Their Governing Role in Precipitation Aging 原子动力学蒙特卡罗模拟揭示铝中溶质空位动力学及其在沉淀时效中的控制作用

IF 1.7 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-09-24 DOI: 10.1007/s11669-025-01207-1

Shuiqing Jing, Xiangshan Kong, Cunsheng Zhang, Guoqun Zhao, Liang Chen

{"title":"Atomic Kinetic Monte Carlo Simulations Reveal Solute-Vacancy Dynamics in Aluminum and Their Governing Role in Precipitation Aging","authors":"Shuiqing Jing, Xiangshan Kong, Cunsheng Zhang, Guoqun Zhao, Liang Chen","doi":"10.1007/s11669-025-01207-1","DOIUrl":"10.1007/s11669-025-01207-1","url":null,"abstract":"<div>This study systematically investigates the solute-vacancy coupling diffusion mechanisms in aluminum alloys using atomic kinetic Monte Carlo simulations for 50 solute elements. The calculated self-diffusion coefficient of Al and solute diffusion coefficients agree well with density functional theory with harmonic transition state theory predictions and experimental data, validating the simulation reliability. Contrary to conventional understanding, transition metals (excluding IB/IIB groups) exhibit non-vacancy-mediated diffusion due to repulsive solute-vacancy interactions and high exchange barriers. Analysis of solute-vacancy drag ratios reveals that Mg consistently shows negative drag ratios (indicating inverse Kirkendall behavior), while other solutes transition from positive (vacancy drag) to negative (inverse Kirkendall) ratios with increasing temperature, following a Boltzmann function. The drag transition temperature correlates linearly with solute-vacancy binding energy (except for Cu). Lifetime analysis of solute-vacancy pairs identified optimal microalloying elements (such as Ge, In, Se, La) for aging control, demonstrating effective vacancy trapping during natural aging and millisecond-scale release during artificial aging. This work provides theoretical guidance for alloy design and heat treatment while elucidating the atomic-scale mechanisms of solute-vacancy dynamic coupling in aluminum alloys.</div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 5","pages":"471 - 494"},"PeriodicalIF":1.7,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145456762","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

Reassessment of Al-Cu System Considering Metastable Extensions of Solid/Liquid Phase Equilibria 考虑固/液相平衡亚稳扩展的Al-Cu体系的重新评价

IF 1.7 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-09-13 DOI: 10.1007/s11669-025-01208-0

Yindong Fang, Klaus Hack, Stephanie Lippmann

{"title":"Reassessment of Al-Cu System Considering Metastable Extensions of Solid/Liquid Phase Equilibria","authors":"Yindong Fang, Klaus Hack, Stephanie Lippmann","doi":"10.1007/s11669-025-01208-0","DOIUrl":"10.1007/s11669-025-01208-0","url":null,"abstract":"<div>\u0000 \u0000 The thermodynamic description of the Al-Cu system is reassessed considering metastable states of Al based alloys in rapid solidification. In previous work, only an improved thermodynamic description of the FCC phase was presented based on experimental results from electromagnetic levitation and simulation results for free dendritic growth to be in accordance with existing thermodynamic descriptions of the liquid phase. The phase diagram thus obtained enabled the correction of the artificial miscibility gap when calculating metastable extensions of the FCC/liquid phase equilibria, the unphysical change of the slope of the solidus line on the Al-rich side and the artificial maximum on the Cu-rich side. However, the description did not well align with the most recent experimental results on the Cu-rich side. The new description reassessing FCC, liquid and the α′-phase demonstrates high consistency with these recent experimental results, reproducing all invariant reactions (temperatures) with an accuracy of ± 4 K and the experimental liquidus line with an accuracy of ± 10 K, all well within the experimental error. The results provide a robust framework for predicting phase behavior under metastable conditions, as confirmed by our experimental data.\u0000 </div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 5","pages":"462 - 470"},"PeriodicalIF":1.7,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11669-025-01208-0.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145456780","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

Thermodynamic Description of Ce-In Binary System by CALPHAD Supported by Ab-initio Calculations 基于Ab-initio计算的CALPHAD对Ce-In二元体系的热力学描述

IF 1.7 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-08-10 DOI: 10.1007/s11669-025-01205-3

Fatima-Ezzahra Kerkoubi, Fatima Zahra Chrifi Alaoui, Mohamed Idbenali, Meriam Boulgana, Nadia Namat, Abdellah Iddaoudi, Khadija Achgar, Mustaphe Ait Boukideur, Kamal Mahdouk, Najim Selhaoui

引用次数: 0

Revisiting the First, Second and Combined Laws of Thermodynamics 回顾热力学第一、第二和联合定律

IF 1.7 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-08-09 DOI: 10.1007/s11669-025-01204-4

Zi-Kui Liu

引用次数: 0

Effect of Austenitization and Cooling Rate on Pearlite Morphology and Kinetics of Near Eutectoid Steel: A Combined Experimental–Simulation Approach 奥氏体化和冷却速率对近共析钢珠光体形态和动力学的影响：实验-模拟相结合的方法

IF 1.7 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-08-09 DOI: 10.1007/s11669-025-01206-2

Ipsa Tripathy, Manila Mallik, Shiv Brat Singh

{"title":"Effect of Austenitization and Cooling Rate on Pearlite Morphology and Kinetics of Near Eutectoid Steel: A Combined Experimental–Simulation Approach","authors":"Ipsa Tripathy, Manila Mallik, Shiv Brat Singh","doi":"10.1007/s11669-025-01206-2","DOIUrl":"10.1007/s11669-025-01206-2","url":null,"abstract":"<div>The effect of austenitization temperature (TA) and cooling rate (CR) on microstructure and transformation kinetics of near eutectoid steel after continuous cooling transformation have been studied by dilatometry. The samples were austenitized at 800, 900, and 1000 °C for 20 min, and then cooled to room temperature at CR of 0.5, 1, and 2 °C/s. Increasing CR resulted in the lowering of interlamellar spacing (S), producing finer pearlite. Similarly, at a constant CR, S decreased with higher TA. The nature of pearlite nucleation indicating site saturation was predicted through kinetic analysis, where the Kamamoto equation was applied to the dilatometric data of the fully pearlitic steels. The DICTRA simulations using the MobFe2 database confirmed the increased time for completion of transformation and decreased S with increased TA at a CR of 2 °C/s, aligning well with the experimental data. Both experimental and simulated results also showed consistent trends in time for completion of transformation and S values across constant TA of 1000 °C with varying CR conditions.</div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 4","pages":"396 - 413"},"PeriodicalIF":1.7,"publicationDate":"2025-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011908","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

Application of Holzapfel’s Analytic Expression for Approximating the Debye Heat Capacity Function in CALPHAD Databases Holzapfel解析表达式在CALPHAD数据库中近似Debye热容函数中的应用

IF 1.7 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-07-03 DOI: 10.1007/s11669-025-01201-7

Eli Brosh

引用次数: 0

First-Principles Investigation on the Surface Adsorption and Bulk Diffusion of Boron Atom with La-Doped Alpha-Titanium and Beta-Titanium 掺杂α -钛和β -钛对硼原子表面吸附和体扩散的第一性原理研究

IF 1.7 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-06-29 DOI: 10.1007/s11669-025-01202-6

Peipei Liu, Xiping Chen, Xuemin Liang

{"title":"First-Principles Investigation on the Surface Adsorption and Bulk Diffusion of Boron Atom with La-Doped Alpha-Titanium and Beta-Titanium","authors":"Peipei Liu, Xiping Chen, Xuemin Liang","doi":"10.1007/s11669-025-01202-6","DOIUrl":"10.1007/s11669-025-01202-6","url":null,"abstract":"<div>The surface adsorption of B atoms on La-Doped and undoped α-Ti (0001) surfaces was systematically investigated using first-principles calculations. Concurrently, the bulk diffusion behavior of B atoms in La-Doped α-Ti and β-Ti was examined. The results demonstrate that boron atoms preferentially adsorb at the hollow site of the α-Ti (0001) surface. Our study reveals that La doping in the surface layer reduces the adsorption energy of boron on α-Ti (0001). In contrast, substituting La in the subsurface layer enhances the adsorption of boron atoms on the α-Ti (0001) surface. Furthermore, boron atoms are predicted to preferentially occupy the octahedral and tetrahedral sites in La-Doped α-Ti and β-Ti lattices. The analysis of boron diffusion behavior shows that La doping reduces the energy barrier for boron diffusion and penetration, thereby significantly promoting the boronization process of the titanium substrate. These findings provide a theoretical basis for understanding the boronization mechanism of the Ti surface with rare-earth doping.</div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 4","pages":"375 - 385"},"PeriodicalIF":1.7,"publicationDate":"2025-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011890","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-Guided Transport Properties of Liquid Pb-Bi Alloys via Molecular Interaction Modeling 基于分子相互作用模型的液态Pb-Bi合金热导输运性质研究

IF 1.7 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-06-25 DOI: 10.1007/s11669-025-01200-8

Limeng Liang, Xiaonan Ren, Yunlong Wang, Chenghui Zhu, Yongxia Wang

{"title":"Thermodynamic-Guided Transport Properties of Liquid Pb-Bi Alloys via Molecular Interaction Modeling","authors":"Limeng Liang, Xiaonan Ren, Yunlong Wang, Chenghui Zhu, Yongxia Wang","doi":"10.1007/s11669-025-01200-8","DOIUrl":"10.1007/s11669-025-01200-8","url":null,"abstract":"<div>Liquid Pb-Bi alloys are pivotal for next-generation nuclear and solar energy systems, yet predicting their thermodynamic and transport properties remains challenging due to complex atomic interactions. This study integrates electromotive force measurements with the molecular interaction volume model (MIVM) to accurately calculate Pb-Bi thermodynamic properties (activity coefficients, Gibbs free energy, and mixing entropy) while establishing direct links to surface tension and viscosity. We demonstrate that MIVM achieves high precision and, combined with Gąsior’s entropy model, successfully predicts viscosity across broad temperature and composition ranges. Surface tension predictions demonstrate excellent agreement with experimental measurements, highlighting the preferential segregation of Bi atoms at the interface and temperature-induced structural homogenization across varying compositions. The unified framework resolves discrepancies in prior models by leveraging excess entropy and molecular interactions, offering critical insights for optimizing liquid metal coolants in advanced reactor and energy systems.</div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 4","pages":"366 - 374"},"PeriodicalIF":1.7,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011771","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: Modelling of the Degradation of Fe9Cr Steels in High-Temperature CO2 修正：模拟Fe9Cr钢在高温CO2中的降解

IF 1.7 4区材料科学

Journal of Phase Equilibria and Diffusion Pub Date : 2025-06-23 DOI: 10.1007/s11669-025-01199-y

Yilun Gong, Roger C. Reed, Henrik Larsson, Colin Atkinson

引用次数: 0