Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献_第5页

Thermodynamic and kinetic studies of the performance effect of Al doping in the Ge-Sb-Te phase change materials Al掺杂对Ge-Sb-Te相变材料性能影响的热力学和动力学研究

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-10-28 DOI: 10.1016/j.calphad.2025.102892

Dongyu Cui, Jiong Wang

{"title":"Thermodynamic and kinetic studies of the performance effect of Al doping in the Ge-Sb-Te phase change materials","authors":"Dongyu Cui, Jiong Wang","doi":"10.1016/j.calphad.2025.102892","DOIUrl":"10.1016/j.calphad.2025.102892","url":null,"abstract":"<div><div>Ge-Sb-Te (GST) ternary materials are representative phase-change material (PCMs) known for their high speed, stability, and low power consumption. The 10-year data retention temperature can be improved by doping with Al, which raises the data retention capability. In this work, the thermal and kinetic descriptions of the Al-doped Ge-Sb-Te system are studied using the CALPHAD (CALculation of PHAse Diagram) and first-principles methods to study the effects of Al-doped Ge-Sb-Te phase change memory materials. First, the thermodynamic description of the Al-doped Ge-Sb-Te are determined. In this progress, the Al-Te binary system is reassessed based on the reported thermodynamic properties. For the ternary systems, seven Al-Ge-Sb alloys and five Al-Ge-Te alloys are employed to determine ternary phase equilibria, revealing no ternary compounds. The Al-Sb-Te ternary system is also assessed by integrating reported isothermal sections. Then, the MSD (mean square displacements) of Ge, Sb, and Te atoms in different systems and temperatures are calculated under the liquid and overcooled liquid state using the AIMD (Ab initio Molecular Dynamics) simulations, which are used to constructed a description of their atomic mobility. Finally, thermodynamic and kinetic description are used to quantitatively predict the amorphous stability, power consumption and amorphous forming ability of the Al-dopped Ge-Sb-Te phase-change materials. Research shows that Al can improve the above performance of the Ge2Sb2Te5 phase. These analyses enhance our understanding of relation between thermodynamic properties and materials performance, offering valuable insights for the design and optimization of Al-doped Ge-Sb-Te phase change memory materials.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102892"},"PeriodicalIF":1.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145412540","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

Experimental study and thermodynamic assessment of the MgO-Al2O3-P2O5 system MgO-Al2O3-P2O5体系的实验研究及热力学评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-09-25 DOI: 10.1016/j.calphad.2025.102883

Caisheng Guo , Fengyang Gao , Caicai Zhang , Tengfei Deng

{"title":"Experimental study and thermodynamic assessment of the MgO-Al2O3-P2O5 system","authors":"Caisheng Guo , Fengyang Gao , Caicai Zhang , Tengfei Deng","doi":"10.1016/j.calphad.2025.102883","DOIUrl":"10.1016/j.calphad.2025.102883","url":null,"abstract":"<div><div>The phase relationships of the MgO-Al2O3-P2O5 system at 1473 K was determined using the quenching method. The ternary compound MgAl(PO4)O was considered in this study, which had not been addressed in previous reports. The phase diagram of the MgO-Al2O3-P2O5 system was thermodynamically assessed using the CALculation of PHAse Diagram (CALPHAD) method with Thermo-Calc software, incorporating both the experimental data from this study and existing literature data. An ionic two-sublattice model, (Mg+2, Al+3)P(O−2,AlO2−1,PO4−3,PO7/2−2,PO3−1,PO5/2)Q was used to described the liquid phase of the MgO-Al2O3-P2O5 system. The excess Gibbs energy was formulated by the Redlich-Kister expression. All solid intermediate compounds containing phosphorus were treated as stoichiometric compounds. The Gibbs energy of intermediate compounds could be modeled following Neumann-Kopp's rule. A set of self-consistent thermodynamic parameters for the MgO-Al2O3-P2O5 system was obtained and the calculated phase diagrams were in good agreement with the experimental data. This work contributes to the construction of the database for high-order systems, thereby facilitating the synthesis of phosphorus-containing materials.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102883"},"PeriodicalIF":1.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155689","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

Thermodynamic assessment of CaO-Al2O3-SiO2-Ce2O3 subsystems CaO-Al2O3-SiO2-Ce2O3子系统热力学评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-09-23 DOI: 10.1016/j.calphad.2025.102884

Haoran Wang , Fengqi Zhou , Tongsheng Zhang , Yusheng Hu , Jian Yang , Zushu Li

引用次数: 0

Thermodynamics of the MgCl2-MgSO4 and CaCl2-CaSO4 systems MgCl2-MgSO4和CaCl2-CaSO4体系的热力学

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-10-10 DOI: 10.1016/j.calphad.2025.102888

Amedeo Morsa , Elena Yazhenskikh , Rhys Dominic Jacob , Michael Müller , Dmitry Sergeev

{"title":"Thermodynamics of the MgCl2-MgSO4 and CaCl2-CaSO4 systems","authors":"Amedeo Morsa , Elena Yazhenskikh , Rhys Dominic Jacob , Michael Müller , Dmitry Sergeev","doi":"10.1016/j.calphad.2025.102888","DOIUrl":"10.1016/j.calphad.2025.102888","url":null,"abstract":"<div><div>Thermodynamic properties of MgCl2-MgSO4 and CaCl2-CaSO4 binary systems hold significant importance in the exploration of potential phase change materials for thermal energy storage applications. This study aims to elucidate the phase diagrams and thermodynamic properties of the eutectic mixtures within these systems, employing experimental techniques such as Differential Thermal Analysis (DTA) and Differential Scanning Calorimetry (DSC). Through comprehensive experimental investigations, the phase diagrams of the MgCl2-MgSO4 and CaCl2-CaSO4 systems were meticulously delineated, revealing the eutectic compositions and transition temperatures. Specifically, the eutectic composition for MgCl2-MgSO4 was proposed to be 28.0 mol% MgSO4 with a melting temperature of 663 ± 5 °C, while for the CaCl2-CaSO4 system it was found to be at 14.0 mol% CaSO4 and 722 ± 5 °C. Additionally, the enthalpy of fusion of these eutectic mixtures was for the first time determined, providing crucial insights into their thermal behaviour. They are 38.2 ± 1.0 kJ/mol for the Mg-containing system and 30.2 ± 0.4 kJ/mol for the Ca-containing system, respectively. The experimental data obtained in this study served as the foundation for the development of a new Gibbs energy dataset, which is essential for conducting thermodynamic calculations. The utilisation of this dataset enables accurate predictions of thermodynamic properties across the entire composition and temperature ranges of the systems under investigation.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102888"},"PeriodicalIF":1.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263127","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

Diffusion study between NiCrFe alloy and high entropy alloys NiCrFe合金与高熵合金间的扩散研究

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-09-26 DOI: 10.1016/j.calphad.2025.102882

Juan Chen , Zhanqi E , Na Ta , Jinkun Xiao , Lijun Zhang

{"title":"Diffusion study between NiCrFe alloy and high entropy alloys","authors":"Juan Chen , Zhanqi E , Na Ta , Jinkun Xiao , Lijun Zhang","doi":"10.1016/j.calphad.2025.102882","DOIUrl":"10.1016/j.calphad.2025.102882","url":null,"abstract":"<div><div>The diffusion couples composed of NiCrFe (Ni-21 at% Cr-9 at% Fe) alloy and three kinds of high entropy alloys (CoCrFeMn0.2Ni, AlxCoCrFeNi (x = 0.2 or 0.3), and CoCrCu0.2FeNi HEAs) were fabricated, and subjected to diffusion annealing at 1273, 1323, and 1373 K, respectively. The interdiffusion coefficients were calculated using electron probe technology and High-throughput Determination of Interdiffusion Coefficients (HitDIC) software, and their reliability was validated. The interdiffusion coefficients increase as the temperature increase. The diffusion coefficients of Mn, Al, and Cu atoms on HEAs side in all diffusion couples are higher than those of Fe, Co, and Ni in the corresponding diffusion couples, and Al has the lower diffusion coefficient than Co, Cr, and Fe on NiCrFe side in AlxCoCrFeNi/NiCrFe diffusion couples. Furthermore, based on the interdiffusion coefficients at three different temperatures, the diffusion activation energies of atoms were also analyzed.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102882"},"PeriodicalIF":1.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155690","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

Thermodynamic modelling of the Al–Ni–V system Al-Ni-V体系的热力学模型

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-10-09 DOI: 10.1016/j.calphad.2025.102887

Bengt Hallstedt , Mehdi Noori

引用次数: 0

Applying the Effective Bond Energy Formalism (EBEF) to describe the mu (μ) and sigma (σ) phases in the Co-Cr-Ni-W system 应用有效键能形式（EBEF）描述Co-Cr-Ni-W体系中的mu （μ）和sigma （σ）相

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-11-30 DOI: 10.1016/j.calphad.2025.102897

Júlio César Pereira dos Santos , Sean Griesemer , Ursula R. Kattner , Chris Wolverton , Carelyn E. Campbell

引用次数: 0

Experimental determination and thermodynamic calculation of phase equilibria in the Ce-Fe-B ternary system Ce-Fe-B三元体系相平衡的实验测定与热力学计算

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-09-29 DOI: 10.1016/j.calphad.2025.102885

J. Wang , K. Song , G. Fu , L. Sun , M.H. Rong , Q.R. Yao , G.H. Rao , H.Y. Zhou

{"title":"Experimental determination and thermodynamic calculation of phase equilibria in the Ce-Fe-B ternary system","authors":"J. Wang , K. Song , G. Fu , L. Sun , M.H. Rong , Q.R. Yao , G.H. Rao , H.Y. Zhou","doi":"10.1016/j.calphad.2025.102885","DOIUrl":"10.1016/j.calphad.2025.102885","url":null,"abstract":"<div><div>In this work, the phase equilibria of the Ce-Fe-B ternary system were investigated experimentally by using the equilibrated alloy method with electron probe microanalysis (EPMA) with wavelength-dispersive spectrometer (WDS), scanning electron microscopy (SEM) with energy dispersive spectroscopy (EDS) and X-ray powder diffraction (XRD). The experimental results revealed that three ternary intermetallic compounds Ce2Fe14B (τ1) with the Nd2Fe14B-type structure and space group P42/mnm, Ce1.1Fe4B4 (τ2) with the Ndl+εFe4B4-type structure and space group P42/n, and Ce5Fe2B6 (τ3) with the Pr5Co2B6-type structure and space group <math><mrow><mi>R</mi><mover><mn>3</mn><mo>‾</mo></mover><mi>m</mi></mrow></math> were confirmed, and two isothermal sections of the Ce-Fe-B ternary system at 673 K and 873 K were determined. Furthermore, based on the experimental results measured in this work and reported in the literature, thermodynamic calculation of the Ce-Fe-B ternary system was performed using the CALPHAD method in combination with the previous assessments of the Ce-Fe, Ce-B and Fe-B binary systems. The calculated isothermal sections, vertical sections and liquidus projection in the Ce-Fe-B ternary system show good agreement with the experimental results. It indicates that the self-consistent thermodynamic parameters of this ternary system were obtained in this work. This research provides a solid foundation for establishing a thermodynamic database of the multi-component Nd-Fe-B-based alloy systems, and then designing novel Nd-Fe-B permanent magnets containing high-abundant rare earth elements.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102885"},"PeriodicalIF":1.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217530","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

Summary report of CALPHAD LI –Mannheim, Germany, May 2024 CALPHAD总结报告LI -Mannheim，德国，2024年5月

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-09-01 Epub Date: 2025-08-06 DOI: 10.1016/j.calphad.2025.102862

Hans Jürgen Seifert , Andre Schneider

引用次数: 0

aiMP and aiOQ databases in FactSage: Materials informatics relying on ab initio, machine learning and CALPHAD data FactSage中的aiMP和aiOQ数据库：基于从头算、机器学习和CALPHAD数据的材料信息学

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-09-01 Epub Date: 2025-07-10 DOI: 10.1016/j.calphad.2025.102838

C. Frueh, C. Aras, Ö. Büyükuslu, M. to Baben

{"title":"aiMP and aiOQ databases in FactSage: Materials informatics relying on ab initio, machine learning and CALPHAD data","authors":"C. Frueh, C. Aras, Ö. Büyükuslu, M. to Baben","doi":"10.1016/j.calphad.2025.102838","DOIUrl":"10.1016/j.calphad.2025.102838","url":null,"abstract":"<div><div>aiMP and aiOQ are databases derived from the 0 K density functional theory (DFT) calculations data stored in the Materials Project and Open Quantum Materials Database (OQMD) repositories, respectively. aiMP and aiOQ databases rely on methods to process 0 K DFT data using machine learning models trained on thousands of compounds. These models adjust formation enthalpies to improve consistency with existing CALPHAD (CALculation of PHAse Diagrams) databases and predict thermodynamic properties such as entropy and heat capacity as functions of temperature.</div><div>This work demonstrates three Materials Informatics applications of large-scale CALPHAD-compatible databases enabled by automated workflows.</div><div>First, a comparison was made between the SGTE Pure Substance database (SGPS), containing 3927 compounds, and the aiMP database, which includes overlapping entries for 1519 compounds. For these overlapping compounds, the enthalpy of formation, entropy at 298 K, and heat capacity at 298 K were analyzed. Any discrepancies exceeding the inherent error of the machine learning models were flagged. A literature survey was then conducted for compounds with larger discrepancies and erroneous data was confirmed in approximately 0.7% of the SGPS data.</div><div>Second, the aiMP database was used to estimate phase diagrams and identify potential new coating materials for SiC/SiC composites, which are under investigation as accident-tolerant fuel cladding materials.</div><div>Finally, it is shown that aiMP can serve as a starting point for both traditional and automated CALPHAD modeling. Three examples were explored Al-Ca, Mg-Si, and Ca-Li. These examples highlight the versatility of machine learning-enhanced thermodynamic databases in accelerating material discovery and improving database reliability.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"90 ","pages":"Article 102838"},"PeriodicalIF":1.9,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144588725","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