Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献_第4页

Experimental determination and thermodynamic assessment of the Fe-Dy-Y system Fe-Dy-Y体系的实验测定及热力学评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-11-08 DOI: 10.1016/j.calphad.2025.102893

Weiyin Huang , Wei Yang , Xiaozhong Huang , Zhi Li , Xinming Wang , Peisheng Wang , Shuhong Liu , Yong Du

引用次数: 0

A computational free energy reference for mechanically unstable phases 机械不稳定相的计算自由能参考

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-09-15 DOI: 10.1016/j.calphad.2025.102869

Hantong Chen , Qi-Jun Hong , Alexandra Navrotsky , Axel van de Walle

{"title":"A computational free energy reference for mechanically unstable phases","authors":"Hantong Chen , Qi-Jun Hong , Alexandra Navrotsky , Axel van de Walle","doi":"10.1016/j.calphad.2025.102869","DOIUrl":"10.1016/j.calphad.2025.102869","url":null,"abstract":"<div><div>The CALPHAD (CALculation of PHAse Diagram) framework relies heavily on the availability of a well-defined free energy for all possible phases, including metastable and even mechanically unstable phases. However, for phases that exhibit mechanical instability, the determination of the free energy represents a challenge, both experimentally and computationally. This situation hinders the seamless integration of experimental and ab initio thermodynamic data. A newly developed method, named “inflection-detection”, provides a practical computational solution to this problem with a sound theoretical basis. Extending upon existing energy calculations at absolute zero, we provide further evidence of this method’s effectiveness by computing the temperature-dependent free energy references for 22 elemental structures involving mechanically unstable phases and showing that they are reasonably consistent with the (often wide) range of values determined in earlier experimental assessments. This suggests the feasibility of a reliable computation-based reference free energy standard for mechanically unstable pure elements.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102869"},"PeriodicalIF":1.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145060883","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

High-pressure, high-temperature CALPHAD modelling of Ir–Os–Pt system 高压、高温Ir-Os-Pt体系的CALPHAD建模

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-10-29 DOI: 10.1016/j.calphad.2025.102889

Julien Garcia, Jean-Marc Joubert

引用次数: 0

Experimental determination and thermodynamic assessment of the phase equilibrium states of an Al–Cr–Ce ternary system Al-Cr-Ce三元体系相平衡态的实验测定和热力学评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-10-07 DOI: 10.1016/j.calphad.2025.102886

Changjin Lei , Yan Liu , Man Li , Xun Ma , Qiyuan Yang , Ruihua Wang , Dupei Ma , Zhi Li

{"title":"Experimental determination and thermodynamic assessment of the phase equilibrium states of an Al–Cr–Ce ternary system","authors":"Changjin Lei , Yan Liu , Man Li , Xun Ma , Qiyuan Yang , Ruihua Wang , Dupei Ma , Zhi Li","doi":"10.1016/j.calphad.2025.102886","DOIUrl":"10.1016/j.calphad.2025.102886","url":null,"abstract":"<div><div>The phase equilibrium states of an Al−Cr−Ce ternary system were systematically investigated through experimental analysis and thermodynamic modeling. The 800 and 1000 °C isothermal sections of the Al−Cr−Ce ternary system were constructed using the equilibrium alloy method based on the results of scanning electron microscopy, energy-dispersive spectroscopy, and X-ray diffraction analyses. Fourteen three-phase equilibrium regions were confirmed and two three-phase equilibrium regions were speculated at 800 °C, whereas 10 three-phase equilibrium regions were determined and one three-phase equilibrium region was speculated at 1000 °C. Two new ternary compounds—τ3 and τ4—were discovered, and it was found that the τ3 phase was stable at both 800 and 1000 °C; however, the τ4 phase was only stable at 800 °C, and it disappeared at 1000 °C. In addition, four types of primary solidification regions—τ1, Al<sub>4</sub>Ce, Al<sub>2</sub>Ce, and (Cr)—were detected. Based on the experimental results obtained in this study and the data available from previous literature, the thermodynamic modeling of the Al−Cr−Ce ternary system was performed using the CALPHAD method, and a set of self-consistent thermodynamic parameters between the experimental and calculated results was satisfactorily obtained for the Al−Cr−Ce ternary system.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102886"},"PeriodicalIF":1.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263125","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 modeling of hydrogenation of C14 TiMnx alloys C14 - TiMnx合金氢化的热力学模型

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-09-04 DOI: 10.1016/j.calphad.2025.102871

Sang-Ho Oh , MinAh Baek , Jaemin Wang , Seughyo Noh , Minwoo Kang , Jihye Park , Do Sung Lee , Young-Su Lee , Taewook Na , Byeong-Joo Lee

引用次数: 0

The phase equilibria in the Ho-Fe-Ti ternary system at 1173 K 1173 K时Ho-Fe-Ti三元体系的相平衡

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-11-08 DOI: 10.1016/j.calphad.2025.102895

Kangying Li, Ruihen Zhu, Fengxiang Zhao, Chengbo Li, Tonghan Yang

{"title":"The phase equilibria in the Ho-Fe-Ti ternary system at 1173 K","authors":"Kangying Li, Ruihen Zhu, Fengxiang Zhao, Chengbo Li, Tonghan Yang","doi":"10.1016/j.calphad.2025.102895","DOIUrl":"10.1016/j.calphad.2025.102895","url":null,"abstract":"<div><div>The phase equilibria in the Ho-Fe-Ti ternary system at 1173 K were investigated using X-ray diffraction (XRD) and scanning electron microscope (SEM). A new ternary compound, HoFe<sub>9</sub>Ti<sub>2</sub>, was identified under the studied conditions. In total, one ternary and six binary compounds were confirmed, namely HoFe<sub>11</sub>Ti, TiFe<sub>2</sub>, TiFe, Fe<sub>17</sub>Ho<sub>2</sub>, Fe<sub>23</sub>Ho<sub>6</sub>, Fe<sub>3</sub>Ho, Fe<sub>2</sub>Ho. The maximum solid solubility of Ti in Fe<sub>17</sub>Ho<sub>2</sub>, Fe<sub>23</sub>Ho<sub>6</sub>, Fe<sub>3</sub>Ho, and Fe<sub>2</sub>Ho was determined to be 4.2, 1.3, 5.4, and 7.3 at.%, respectively, while the maximum solid solubility of Ho in TiFe<sub>2</sub> was 0.9 at.%. Structural characterization of the HoFe<sub>9</sub>Ti<sub>2</sub> compound showed that this phase crystallizes in the tetragonal <em>P4/mbm</em> space group. The HoFe<sub>9</sub>Ti<sub>2</sub> phase exhibits lattice parameters of a = b = 0.82113(7) nm and c = 0.48057(6) nm. Structural characterization of the HoFe<sub>11</sub>Ti compound showed that this phase crystallizes in the tetragonal <em>I4/mmm</em> space group. The HoFe<sub>11</sub>Ti phase exhibits lattice parameters of a = b = 0.84911(7) nm and c = 0.47830(1) nm.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102895"},"PeriodicalIF":1.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145462608","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 behaviors of BCC_B2 phase in Ni-Ti-Fe ternary system BCC_B2相在Ni-Ti-Fe三元体系中的扩散行为

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-10-18 DOI: 10.1016/j.calphad.2025.102890

Fali Liu , Hongyu Zhang , Zhiqiang Yu , Zhe Yuan , Weimin Bai , Ligang Zhang , Libin Liu

{"title":"Diffusion behaviors of BCC_B2 phase in Ni-Ti-Fe ternary system","authors":"Fali Liu , Hongyu Zhang , Zhiqiang Yu , Zhe Yuan , Weimin Bai , Ligang Zhang , Libin Liu","doi":"10.1016/j.calphad.2025.102890","DOIUrl":"10.1016/j.calphad.2025.102890","url":null,"abstract":"<div><div>High-throughput determination of the diffusion coefficients in the BCC_B2 phase of Ni-Ti-Fe shape memory alloys provides essential input parameters for multiphysics simulations, such as phase-field modeling, DICTRA simulations, and ICME-guided alloy design. In this study, 11 sets of diffusion couples were prepared and annealed at 1223 K, 1273 K, and 1323 K for 60 h,48 h, and 36 h, respectively. Composition-distance profiles at the diffusion interfaces were measured by Electron Probe Microanalysis. Interdiffusion coefficients were extracted via numerical inverse method, and the results were compared with those obtained by the traditional high-accuracy Matano–Kirkaldy method. The results of the two methods show strong consistency. Both composition-dependent and distance-dependent interdiffusion coefficients were established. Furthermore, the composition-dependent variations of the frequency factor and activation energy was evaluated based on the Arrhenius equation. These results offer a comprehensive insight into the diffusion behavior of the Ni-Ti-Fe system, providing critical data for kinetic modeling and alloy optimization.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102890"},"PeriodicalIF":1.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145324861","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 and evaluation of thermodynamic modeling on phase equilibria of the CaO–MgO–SiO2–Al2O3–TiO2 system CaO-MgO-SiO2-Al2O3-TiO2体系相平衡热力学模型的应用与评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-09-12 DOI: 10.1016/j.calphad.2025.102880

Xiaoshu Wang , Ning Wang , Fupeng Liu , Jinfa Liao , Baojun Zhao

{"title":"Application and evaluation of thermodynamic modeling on phase equilibria of the CaO–MgO–SiO2–Al2O3–TiO2 system","authors":"Xiaoshu Wang , Ning Wang , Fupeng Liu , Jinfa Liao , Baojun Zhao","doi":"10.1016/j.calphad.2025.102880","DOIUrl":"10.1016/j.calphad.2025.102880","url":null,"abstract":"<div><div>Vanadium titanomagnetite (VTM) is a polymetallic ore of significant industrial value, serving as a primary source for iron and vanadium production through high-temperature processes like blast furnace operations. During smelting, the residual components from VTM and flux combine to form CaO-MgO-Al<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub>-TiO<sub>2</sub> slag systems. Accurate determination of slag liquidus temperatures is crucial for optimizing process parameters in industrial applications. This study employs thermodynamic modeling (FactSage) alongside experimental validation to investigate these properties. The experimental approach involves high-temperature equilibration, rapid quenching, and phase composition analysis using electron probe X-ray microanalysis (EPMA). The results provide critical validation of FactSage predictions regarding liquidus temperatures and solid solution formations in the slag system. These findings offer practical guidance for researchers and blast furnace operators in effectively utilizing FactSage for slag property simulations under operational conditions. Furthermore, the study demonstrates the application of pseudo-binary phase diagrams for slag composition optimization.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102880"},"PeriodicalIF":1.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046913","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 and metallic glass region prediction for the Al-Ni-Gd ternary system Al-Ni-Gd三元体系的热力学建模及金属玻璃区预测

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-12-01 Epub Date: 2025-11-10 DOI: 10.1016/j.calphad.2025.102896

Daiman Zhu , Xiaohan Liu , Nele Moelans , Yongli Li

{"title":"Thermodynamic modelling and metallic glass region prediction for the Al-Ni-Gd ternary system","authors":"Daiman Zhu , Xiaohan Liu , Nele Moelans , Yongli Li","doi":"10.1016/j.calphad.2025.102896","DOIUrl":"10.1016/j.calphad.2025.102896","url":null,"abstract":"<div><div>The Al-Ni-Gd ternary system, a potential candidate as metallic glass alloy, has been thermodynamically assessed by CALPHAD approach based on available experimental data and new DFT calculations. For all phases in the system, the expressions of Gibbs energies are proposed and the related parameters are optimized, after the systematic integration of the literature reported descriptions of the Al-Ni, Al-Gd and Ni-Gd binary subsystems. DFT calculations are carried out in order to determine formation enthalpies of the stable and metastable compounds. For the isothermal sections at 1073 and 773 K, the comparisons between the results of computations with the data of experiments indicate that the proposed thermodynamic description can finely reproduce the phase equilibria of the Al-Ni-Gd ternary system. In addition, the liquidus projection, together with iso-pleth sections at 3 at.% Gd, 12 at.% Gd, 3 at.% Ni, and 10 at.% Ni, have been calculated to predict the metallic glass region within the Al-Ni-Gd ternary system, which aligns well with reported literature data. A set of self-consistent thermodynamic parameters has thus been derived for the Al-Ni-Gd ternary system, which contributes to the comprehensive development of a thermodynamic database for Al-based alloys.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"91 ","pages":"Article 102896"},"PeriodicalIF":1.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145516660","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 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 Ge<sub>2</sub>Sb<sub>2</sub>Te<sub>5</sub> 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